1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

C24H29FN4O3S2 — CID 140735269

About 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide

1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (PubChem CID 140735269) has the molecular formula C24H29FN4O3S2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• PubChem CID: 140735269
• Molecular Formula: C24H29FN4O3S2
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide
• SMILES: Cc1nc(C2CCC(F)CC2(C(N)=O)[C@H](C)C#N)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1
• InChI: InChI=1S/C24H29FN4O3S2/c1-15(14-26)24(23(27)30)13-18(25)5-8-20(24)21-22(33-16(2)28-21)17-3-6-19(7-4-17)29-9-11-34(31,32)12-10-29/h3-4,6-7,15,18,20H,5,8-13H2,1-2H3,(H2,27,30)/t15-,18?,20?,24?/m1/s1
• InChIKey: PRKMCKFCTYMEBC-WTBVOWCJSA-N
• XLogP: 3.59
• TPSA: 117.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The IUPAC name of 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide (CID 140735269) is 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide.

What is the SMILES notation for 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The canonical SMILES for 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is Cc1nc(C2CCC(F)CC2(C(N)=O)[C@H](C)C#N)c(-c2ccc(N3CCS(=O)(=O)CC3)cc2)s1.

What is the InChIKey of 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

The InChIKey is PRKMCKFCTYMEBC-WTBVOWCJSA-N. The full InChI is InChI=1S/C24H29FN4O3S2/c1-15(14-26)24(23(27)30)13-18(25)5-8-20(24)21-22(33-16(2)28-21)17-3-6-19(7-4-17)29-9-11-34(31,32)12-10-29/h3-4,6-7,15,18,20H,5,8-13H2,1-2H3,(H2,27,30)/t15-,18?,20?,24?/m1/s1.

What are the key properties of 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide?

1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyanoethyl]-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-1,3-thiazol-4-yl]-5-fluorocyclohexane-1-carboxamide is sourced from PubChem (CID 140735269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).