(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C31H33F2N5O2S2 — CID 118009363

About (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 118009363) has the molecular formula C31H33F2N5O2S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 118009363
• Molecular Formula: C31H33F2N5O2S2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.20
• IUPAC Name: (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: CN=S1(=O)CCN(c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1
• InChI: InChI=1S/C31H33F2N5O2S2/c1-35-42(40)16-14-38(15-17-42)24-9-4-20(5-10-24)28-27(36-30(41-28)21-2-6-22(32)7-3-21)25-11-8-23(33)18-26(25)29(39)37-31(19-34)12-13-31/h2-7,9-10,23,25-26H,8,11-18H2,1H3,(H,37,39)/t23-,25+,26+/m0/s1
• InChIKey: XRILWEXEUSWARJ-SKBVVQJISA-N
• XLogP: 5.93
• TPSA: 98.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 118009363) is (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is CN=S1(=O)CCN(c2ccc(-c3sc(-c4ccc(F)cc4)nc3[C@@H]3CC[C@H](F)C[C@H]3C(=O)NC3(C#N)CC3)cc2)CC1.

What is the InChIKey of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is XRILWEXEUSWARJ-SKBVVQJISA-N. The full InChI is InChI=1S/C31H33F2N5O2S2/c1-35-42(40)16-14-38(15-17-42)24-9-4-20(5-10-24)28-27(36-30(41-28)21-2-6-22(32)7-3-21)25-11-8-23(33)18-26(25)29(39)37-31(19-34)12-13-31/h2-7,9-10,23,25-26H,8,11-18H2,1H3,(H,37,39)/t23-,25+,26+/m0/s1.

What are the key properties of (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

(1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 609.77 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S)-N-(1-cyanocyclopropyl)-5-fluoro-2-[2-(4-fluorophenyl)-5-[4-(1-methylimino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118009363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).