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

C27H35FN2O5S — CID 123670414

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

4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (PubChem CID 123670414) has the molecular formula C27H35FN2O5S and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
• PubChem CID: 123670414
• Molecular Formula: C27H35FN2O5S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
• SMILES: CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCCO)CCOCC2)cc1F
• InChI: InChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)30(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)29-14-5-15-31/h2-4,6-7,9-10,18,20,25,31H,5,8,11-17,19H2,1H3,(H,29,32)
• InChIKey: VZXOHHRUKKBPHT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide (CID 123670414) is 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide.

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

The canonical SMILES for 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2(C(=O)NCCCO)CCOCC2)cc1F.

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

The InChIKey is VZXOHHRUKKBPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5S/c1-20-8-11-25(21-6-3-2-4-7-21)36(33,34)30(20)19-22-9-10-23(18-24(22)28)27(12-16-35-17-13-27)26(32)29-14-5-15-31/h2-4,6-7,9-10,18,20,25,31H,5,8,11-17,19H2,1H3,(H,29,32).

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

4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide has a molecular weight of 518.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-(3-hydroxypropyl)oxane-4-carboxamide is sourced from PubChem (CID 123670414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).