trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C29H34F2N4O3S2 — CID 118016965

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CCC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H34F2N4O3S2/c30-29(31)10-9-20(17-29)27-33-24(22-3-1-2-4-23(22)26(36)34-28(18-32)11-12-28)25(39-27)19-5-7-21(8-6-19)35-13-15-40(37,38)16-14-35/h5-8,20,22-23H,1-4,9-17H2,(H,34,36)/t20?,22-,23-/m1/s1
InChIKeyKFIDJWDHPDDYEI-JHRSTNGLSA-N
MW588.75 g/mol
LogP5.39
Rot. Bonds6

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118016965) has the molecular formula C29H34F2N4O3S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118016965
Molecular FormulaC29H34F2N4O3S2
Molecular Weight588.75 g/mol
Exact Mass588.20
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CCC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C29H34F2N4O3S2/c30-29(31)10-9-20(17-29)27-33-24(22-3-1-2-4-23(22)26(36)34-28(18-32)11-12-28)25(39-27)19-5-7-21(8-6-19)35-13-15-40(37,38)16-14-35/h5-8,20,22-23H,1-4,9-17H2,(H,34,36)/t20?,22-,23-/m1/s1
InChIKeyKFIDJWDHPDDYEI-JHRSTNGLSA-N
XLogP5.39
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[(3R)-oxolan-3-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735284
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118018116
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-thiazol-4-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 140735263
(1R,2R,5S)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclobutyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
CID 118009500
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(6-methylpyridazin-3-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118008819
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123204545
N-(1-cyanocyclopropyl)-2-[2-(3-cyanophenyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 140735278
(2R)-N-(1-cyanocyclopropyl)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 166839704
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-fluoro-3-(oxan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009156
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118009205
N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123662272

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118016965) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(C3CCC(F)(F)C3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is KFIDJWDHPDDYEI-JHRSTNGLSA-N. The full InChI is InChI=1S/C29H34F2N4O3S2/c30-29(31)10-9-20(17-29)27-33-24(22-3-1-2-4-23(22)26(36)34-28(18-32)11-12-28)25(39-27)19-5-7-21(8-6-19)35-13-15-40(37,38)16-14-35/h5-8,20,22-23H,1-4,9-17H2,(H,34,36)/t20?,22-,23-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 588.75 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(3,3-difluorocyclopentyl)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118016965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).