(2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C32H36FN5O4S2 — CID 144825513

About (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

(2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 144825513) has the molecular formula C32H36FN5O4S2 and a molecular weight of 637.80 g/mol. Its IUPAC name is (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 144825513
• Molecular Formula: C32H36FN5O4S2
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.22
• IUPAC Name: (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: N#CC(NC(=O)C1CCCC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCOCC1
• InChI: InChI=1S/C32H36FN5O4S2/c33-23-7-10-27(35-20-23)32-37-29(30(43-32)22-5-8-24(9-6-22)38-13-17-44(40,41)18-14-38)25-3-1-2-4-26(25)31(39)36-28(19-34)21-11-15-42-16-12-21/h5-10,20-21,25-26,28H,1-4,11-18H2,(H,36,39)/t25-,26?,28?/m1/s1
• InChIKey: RQYYJJBWAJKBGS-DIXXZCBKSA-N
• XLogP: 4.95
• TPSA: 125.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 144825513) is (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is N#CC(NC(=O)C1CCCC[C@H]1c1nc(-c2ccc(F)cn2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1)C1CCOCC1.

What is the InChIKey of (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is RQYYJJBWAJKBGS-DIXXZCBKSA-N. The full InChI is InChI=1S/C32H36FN5O4S2/c33-23-7-10-27(35-20-23)32-37-29(30(43-32)22-5-8-24(9-6-22)38-13-17-44(40,41)18-14-38)25-3-1-2-4-26(25)31(39)36-28(19-34)21-11-15-42-16-12-21/h5-10,20-21,25-26,28H,1-4,11-18H2,(H,36,39)/t25-,26?,28?/m1/s1.

What are the key properties of (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

(2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 637.80 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[cyano(oxan-4-yl)methyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 144825513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).