N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C30H33F2N5O3S2 — CID 123795124

About N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 123795124) has the molecular formula C30H33F2N5O3S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• PubChem CID: 123795124
• Molecular Formula: C30H33F2N5O3S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• SMILES: CC(C)C(C#N)NC(=O)C1CC(F)CCC1c1nc(-c2cncc(F)c2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C30H33F2N5O3S2/c1-18(2)26(15-33)35-29(38)25-14-21(31)5-8-24(25)27-28(41-30(36-27)20-13-22(32)17-34-16-20)19-3-6-23(7-4-19)37-9-11-42(39,40)12-10-37/h3-4,6-7,13,16-18,21,24-26H,5,8-12,14H2,1-2H3,(H,35,38)
• InChIKey: ZQSFIJJJRIPIGN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 123795124) is N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

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

The canonical SMILES for N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is CC(C)C(C#N)NC(=O)C1CC(F)CCC1c1nc(-c2cncc(F)c2)sc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.

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

The InChIKey is ZQSFIJJJRIPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3S2/c1-18(2)26(15-33)35-29(38)25-14-21(31)5-8-24(25)27-28(41-30(36-27)20-13-22(32)17-34-16-20)19-3-6-23(7-4-19)37-9-11-42(39,40)12-10-37/h3-4,6-7,13,16-18,21,24-26H,5,8-12,14H2,1-2H3,(H,35,38).

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

N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-2-methylpropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 123795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).