N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide

C25H28FN3O4 — CID 67691156

About N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide

N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide (PubChem CID 67691156) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
• PubChem CID: 67691156
• Molecular Formula: C25H28FN3O4
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.21
• IUPAC Name: N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2onc3cc(F)ccc23)CC1
• InChI: InChI=1S/C25H28FN3O4/c1-16(30)19-4-7-24(23(14-19)27-17(2)31)32-13-3-10-29-11-8-18(9-12-29)25-21-6-5-20(26)15-22(21)28-33-25/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,27,31)
• InChIKey: FKZWHSYHIKVXAC-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?

The IUPAC name of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide (CID 67691156) is N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide.

What is the SMILES notation for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?

The canonical SMILES for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide is CC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2onc3cc(F)ccc23)CC1.

What is the InChIKey of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?

The InChIKey is FKZWHSYHIKVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16(30)19-4-7-24(23(14-19)27-17(2)31)32-13-3-10-29-11-8-18(9-12-29)25-21-6-5-20(26)15-22(21)28-33-25/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,27,31).

What are the key properties of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?

N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 453.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 67691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).