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

C30H31FN4O3S2 — CID 118009012

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/t24-,25-/m1/s1
InChIKeyABDCVAAWZNLXJK-JWQCQUIFSA-N
MW578.74 g/mol
LogP5.30
Rot. Bonds6

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009012) has the molecular formula C30H31FN4O3S2 and a molecular weight of 578.74 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
PubChem CID118009012
Molecular FormulaC30H31FN4O3S2
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/t24-,25-/m1/s1
InChIKeyABDCVAAWZNLXJK-JWQCQUIFSA-N
XLogP5.30
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009012) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(F)cc3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is ABDCVAAWZNLXJK-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H31FN4O3S2/c31-22-9-5-21(6-10-22)29-33-26(24-3-1-2-4-25(24)28(36)34-30(19-32)13-14-30)27(39-29)20-7-11-23(12-8-20)35-15-17-40(37,38)18-16-35/h5-12,24-25H,1-4,13-18H2,(H,34,36)/t24-,25-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 5.30, 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-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).