[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol

C26H32FN5O3S — CID 118223167

About [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol

[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol (PubChem CID 118223167) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol
• PubChem CID: 118223167
• Molecular Formula: C26H32FN5O3S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(CO)(n3cnnc3)CC2)cc1F
• InChI: InChI=1S/C26H32FN5O3S/c1-20-7-10-25(21-5-3-2-4-6-21)36(34,35)32(20)16-22-8-9-23(15-24(22)27)30-13-11-26(17-33,12-14-30)31-18-28-29-19-31/h2-6,8-9,15,18-20,25,33H,7,10-14,16-17H2,1H3/t20-,25+/m0/s1
• InChIKey: IRSBOTJRPTWNMS-NBGIEHNGSA-N
• XLogP: 3.46
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol?

The IUPAC name of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol (CID 118223167) is [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol.

What is the SMILES notation for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol?

The canonical SMILES for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCC(CO)(n3cnnc3)CC2)cc1F.

What is the InChIKey of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol?

The InChIKey is IRSBOTJRPTWNMS-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-20-7-10-25(21-5-3-2-4-6-21)36(34,35)32(20)16-22-8-9-23(15-24(22)27)30-13-11-26(17-33,12-14-30)31-18-28-29-19-31/h2-6,8-9,15,18-20,25,33H,7,10-14,16-17H2,1H3/t20-,25+/m0/s1.

What are the key properties of [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol?

[1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol has a molecular weight of 513.64 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 118223167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).