5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide

C26H26F2N4O4S — CID 74222398

About 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 74222398) has the molecular formula C26H26F2N4O4S and a molecular weight of 528.58 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 74222398
• Molecular Formula: C26H26F2N4O4S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.16
• IUPAC Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: C[C@H](c1ccccc1CN1CCCCC1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
• InChI: InChI=1S/C26H26F2N4O4S/c1-17(19-9-4-3-8-18(19)16-31-12-5-2-6-13-31)32-21-14-20(27)23(15-22(21)36-26(32)33)37(34,35)30-25-11-7-10-24(28)29-25/h3-4,7-11,14-15,17H,2,5-6,12-13,16H2,1H3,(H,29,30)/t17-/m1/s1
• InChIKey: OEOFHKSMEARYRW-QGZVFWFLSA-N
• XLogP: 4.66
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide (CID 74222398) is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1CN1CCCCC1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.

What is the InChIKey of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is OEOFHKSMEARYRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26F2N4O4S/c1-17(19-9-4-3-8-18(19)16-31-12-5-2-6-13-31)32-21-14-20(27)23(15-22(21)36-26(32)33)37(34,35)30-25-11-7-10-24(28)29-25/h3-4,7-11,14-15,17H,2,5-6,12-13,16H2,1H3,(H,29,30)/t17-/m1/s1.

What are the key properties of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 528.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-[2-(piperidin-1-ylmethyl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).