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

C26H32FN5O3S — CID 118223168

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

[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (PubChem CID 118223168) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
• PubChem CID: 118223168
• Molecular Formula: C26H32FN5O3S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](n3cnnc3)[C@@H](CO)C2)cc1F
• InChI: InChI=1S/C26H32FN5O3S/c1-19-7-10-26(20-5-3-2-4-6-20)36(34,35)32(19)15-21-8-9-23(13-24(21)27)30-12-11-25(22(14-30)16-33)31-17-28-29-18-31/h2-6,8-9,13,17-19,22,25-26,33H,7,10-12,14-16H2,1H3/t19?,22-,25-,26?/m1/s1
• InChIKey: GXRBFHMBHXFMBT-SJZFIENPSA-N
• XLogP: 3.53
• 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	3.53
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 [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol?

The IUPAC name of [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol (CID 118223168) is [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol.

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

The canonical SMILES for [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](n3cnnc3)[C@@H](CO)C2)cc1F.

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

The InChIKey is GXRBFHMBHXFMBT-SJZFIENPSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-19-7-10-26(20-5-3-2-4-6-20)36(34,35)32(19)15-21-8-9-23(13-24(21)27)30-12-11-25(22(14-30)16-33)31-17-28-29-18-31/h2-6,8-9,13,17-19,22,25-26,33H,7,10-12,14-16H2,1H3/t19?,22-,25-,26?/m1/s1.

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

[(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol has a molecular weight of 513.64 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-4-(1,2,4-triazol-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 118223168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).