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

C32H35N5O3S2 — CID 118009025

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009025) has the molecular formula C32H35N5O3S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 118009025
• Molecular Formula: C32H35N5O3S2
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.22
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(-c2nc([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)c(-c3ccc(N4CCS(O)(O)CC4)cc3)s2)c(C#N)c1
• InChI: InChI=1S/C32H35N5O3S2/c1-21-6-11-25(23(18-21)19-33)31-35-28(26-4-2-3-5-27(26)30(38)36-32(20-34)12-13-32)29(41-31)22-7-9-24(10-8-22)37-14-16-42(39,40)17-15-37/h6-11,18,26-27,39-40H,2-5,12-17H2,1H3,(H,36,38)/t26-,27-/m1/s1
• InChIKey: XWVIUXFFSCQQKW-KAYWLYCHSA-N
• XLogP: 6.67
• TPSA: 133.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-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-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009025) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-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-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-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-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1ccc(-c2nc([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)c(-c3ccc(N4CCS(O)(O)CC4)cc3)s2)c(C#N)c1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is XWVIUXFFSCQQKW-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H35N5O3S2/c1-21-6-11-25(23(18-21)19-33)31-35-28(26-4-2-3-5-27(26)30(38)36-32(20-34)12-13-32)29(41-31)22-7-9-24(10-8-22)37-14-16-42(39,40)17-15-37/h6-11,18,26-27,39-40H,2-5,12-17H2,1H3,(H,36,38)/t26-,27-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 601.80 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2-(2-cyano-4-methylphenyl)-5-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).