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

C30H30F3N5O3S2 — CID 118009205

About 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

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 (PubChem CID 118009205) has the molecular formula C30H30F3N5O3S2 and a molecular weight of 629.73 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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118009205
• Molecular Formula: C30H30F3N5O3S2
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.17
• IUPAC Name: 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
• SMILES: N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(C(F)(F)F)cn3)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
• InChI: InChI=1S/C30H30F3N5O3S2/c31-30(32,33)20-7-10-24(35-17-20)28-36-25(22-3-1-2-4-23(22)27(39)37-29(18-34)11-12-29)26(42-28)19-5-8-21(9-6-19)38-13-15-43(40,41)16-14-38/h5-10,17,22-23H,1-4,11-16H2,(H,37,39)/t22-,23-/m1/s1
• InChIKey: TYFCAHJOBINLLD-DHIUTWEWSA-N
• XLogP: 5.57
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009205) is 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.

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-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2nc(-c3ccc(C(F)(F)F)cn3)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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is TYFCAHJOBINLLD-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H30F3N5O3S2/c31-30(32,33)20-7-10-24(35-17-20)28-36-25(22-3-1-2-4-23(22)27(39)37-29(18-34)11-12-29)26(42-28)19-5-8-21(9-6-19)38-13-15-43(40,41)16-14-38/h5-10,17,22-23H,1-4,11-16H2,(H,37,39)/t22-,23-/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-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 629.73 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).