1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid

C27H32N4O4S — CID 123692841

About 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid

1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 123692841) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
• PubChem CID: 123692841
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)O)CCC(n3cnnc3)CC2)cc1
• InChI: InChI=1S/C27H32N4O4S/c1-20-7-12-25(22-5-3-2-4-6-22)36(34,35)31(20)17-21-8-10-23(11-9-21)27(26(32)33)15-13-24(14-16-27)30-18-28-29-19-30/h2-6,8-11,18-20,24-25H,7,12-17H2,1H3,(H,32,33)
• InChIKey: JJJQCFVZSUPGCY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 123692841) is 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)O)CCC(n3cnnc3)CC2)cc1.

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

The InChIKey is JJJQCFVZSUPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-20-7-12-25(22-5-3-2-4-6-22)36(34,35)31(20)17-21-8-10-23(11-9-21)27(26(32)33)15-13-24(14-16-27)30-18-28-29-19-30/h2-6,8-11,18-20,24-25H,7,12-17H2,1H3,(H,32,33).

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

1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 508.64 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123692841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).