Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acet-yl}-2,6-diphenylpiperidin-4-one.

ABSTRACT: In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, mol-ecules are linked through a network C-H⋯N hydrogen bonds, forming zigzag chains along [100]. The thia-diazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4).

SUBMITTER: Ganesan S

PROVIDER: S-EPMC3684930 | biostudies-literature | 2013 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thia-diazol-2-yl)sulfan-yl]acet-yl}-2,6-diphenylpiperidin-4-one.

Ganesan S S Sugumar P P Ananthan S S Ponnuswamy M N MN

Acta crystallographica. Section E, Structure reports online 20130511 Pt 6

In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, mol-ecules are linked through a network C-H⋯N hydrogen bonds, forming zigzag chains along [100]. The thia-diazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4). ...[more]

PMID: 23795032

Similar Datasets

(E)-5-(3,5-Dimethyl-phen-yl)-N-[4-(methyl-sulfan-yl)benzyl-idene]-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(18)H(17)N(3)S(2), was synthesized by the reaction of 5-(3,5-dimethyl-phen-yl)-1,3,4-thia-diazol-2-amine and 4-(methyl-sulfan-yl)benzaldehyde. An intra-molecular C-H⋯S hydrogen bond results in the formation of a planar (r.m.s. deviation = 0.003 Å) five-membered ring. In the crystal structure, inter-molecular C-H⋯N hydrogen bonds link the mol-ecules to form layers parallel to (011).

| S-EPMC2979762 | biostudies-literature

2-(4-Methyl-phen-yl)-5-[({[5-(4-methyl-phen-yl)-1,3,4-thia-diazol-2-yl]sulfan-yl}meth-yl)sulfan-yl]-1,3,4-thia-diazole.

Project description:In the title compound, C(19)H(16)N(4)S(4), the mol-ecules exhibit a butterfly conformation, where the thia-diazole and attached benzene rings in two wings are almost coplanar, with dihedral angles of 0.8 (3) and 0.9 (3)°, respectively, while the two thia-diazole rings form a dihedral angle of 46.3 (3)°.

| S-EPMC3297906 | biostudies-literature

5-({3-[(5-Amino-1,3,4-thia-diazol-2-yl)sulfanylmeth-yl]benz-yl}sulfan-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(12)H(12)N(6)S(4), the two terminal thia-diazole rings are twisted with respect to the central benzene ring, making dihedral angles of 54.28 (4) and 76.56 (3)°. The dihedral angle between the two thia-diazole rings is 27.77 (4)°. Inter-molecular N-H⋯N hydrogen bonds stabilize the crystal packing, linking the mol-ecules into a tape along the b axis.

| S-EPMC3344171 | biostudies-literature

Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]methane.

Project description:The asymmetric unit of the title compound, C(17)H(12)N(4)S(4), contains one half-mol-ecule situated on a twofold rotational axis. In the mol-ecule, the thia-diazole and attached phenyl rings are twisted by 5.8?(3)°.

| S-EPMC3011391 | biostudies-literature

2-(2,4-Dichloro-phen-yl)-3-[5-(3,5-dimethyl-phen-yl)-1,3,4-thia-diazol-2-yl]thia-zolidin-4-one.

Project description:The title compound, C(19)H(15)Cl(2)N(3)OS(2), was synthesized by the reaction of N-(2,4-dichloro-phen-yl)-5-(3,5-dimethyl-phen-yl)-1,3,4-thia-diazol-2-amine and mercaptoacetic acid. The thia-zolidinone ring adopts a twist conformation. The 2,4-dichloro-phenyl ring is almost perpendicular to the thia-diazole ring, the dihedral angle being 82.8 (2)°. The 3,5-dimethyl-phenyl ring is nearly coplanar with the thia-diazole ring, the dihedral angle being 2.7 (2)°. An intramolecular C-H⋯N hydrogen bond is present.

| S-EPMC2924216 | biostudies-literature

1,4-Bis[(5-phenyl-1,3,4-thia-diazol-2-yl)sulfan-yl]butane.

Project description:The asymmetric unit of the title compound, C(20)H(18)N(4)S(4), contains one half-mol-ecule situated on a twofold rotation axis, in which the thia-diazole and phenyl rings are twisted by 7.2?(3)°. In the crystal, weak inter-molecular C-H?? inter-actions link the mol-ecules into layers parallel to (103).

| S-EPMC3052050 | biostudies-literature

5-(2,6-Difluoro-phen-yl)-1,3,4-thia-diazol-2-amine.

Project description:The title compound, C(8)H(5)F(2)N(3)S, was synthesized by the reaction of 2,6-difluoro-benzoic acid and thio-semicarbazide. The dihedral angle between the thia-diazole and phenyl ring is 35.19 (14)°. In the crystal structure, inter-molecular N-H⋯N hydrogen bonds form chains along the b and c axes.

| S-EPMC2972007 | biostudies-literature

N-(5-Methyl-sulfanyl-1,3,4-thia-diazol-2-yl)acetamide.

Project description:In the title compound, C(5)H(7)N(3)OS(2), inversion dimers linked by pairs of N-H⋯N hydrogen bonds occur, forming R(2) (2)(8) ring motifs. These dimers are arranged into chains via inter-molecular C-H⋯O hydrogen bonds between the methylsulfanyl groups and the O atoms of the carbonyl groups. The acetamido-1,3,4-thio-diazole unit is essentially planar [r.m.s. deviation 0.045 (8) Å].

| S-EPMC2969935 | biostudies-literature

5-(2-Methyl-phen-yl)-1,3,4-thia-diazol-2-amine.

Project description:The asymmetric unit of the title compound, C(9)H(9)N(3)S, contains two crystallographically independent mol-ecules, in which the thia-diazole and tolyl rings are oriented at dihedral angles of 32.25 (3) and 74.50 (3)°. An intra-molecular C-H⋯S inter-action results in the formation of a five-membered ring. In the crystal structure, inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into chains along the a axis. A π-π contact between the thia-diazole rings [centroid-centroid distance = 3.910 (3) Å] may further stabilize the structure. There is also a weak C-H⋯π inter-action.

| S-EPMC2977661 | biostudies-literature

N,N-Bis(2,6-difluoro-benz-yl)-1,3,4-thia-diazol-2-amine.

Project description:In the title compound, C(16)H(11)F(4)N(3)S, the dihedral angles between the thia-diazole ring and the difluorobenzyl rings are 81.95 (7) and 81.96 (7)°, whereas the dihedral angle between the difluorobenzyl rings is 11.41 (7)°. In the crystal structure, C-H⋯N and C-H⋯F inter-actions link the mol-ecules into two-dimensional arrays parallel to the bc plane.

| S-EPMC2970007 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data