1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

C28H34FN5O3S — CID 123298128

About 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (PubChem CID 123298128) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• PubChem CID: 123298128
• Molecular Formula: C28H34FN5O3S
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.24
• IUPAC Name: 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• SMILES: CNC(=O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCC(n2cnnc2)CC1
• InChI: InChI=1S/C28H34FN5O3S/c1-20-8-11-26(21-6-4-3-5-7-21)38(36,37)34(20)17-22-9-10-23(16-25(22)29)28(27(35)30-2)14-12-24(13-15-28)33-18-31-32-19-33/h3-7,9-10,16,18-20,24,26H,8,11-15,17H2,1-2H3,(H,30,35)
• InChIKey: ONNWZXLUPBBMFJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?

The IUPAC name of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide (CID 123298128) is 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is CNC(=O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCC(n2cnnc2)CC1.

What is the InChIKey of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?

The InChIKey is ONNWZXLUPBBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-20-8-11-26(21-6-4-3-5-7-21)38(36,37)34(20)17-22-9-10-23(16-25(22)29)28(27(35)30-2)14-12-24(13-15-28)33-18-31-32-19-33/h3-7,9-10,16,18-20,24,26H,8,11-15,17H2,1-2H3,(H,30,35).

What are the key properties of 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide?

1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-methyl-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 123298128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).