1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone

C24H27FN2O3S — CID 10321140

About 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone (PubChem CID 10321140) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone
• PubChem CID: 10321140
• Molecular Formula: C24H27FN2O3S
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone
• SMILES: COc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C24H27FN2O3S/c1-16(28)18-4-7-23(22(14-18)29-2)31-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-21(20)30-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
• InChIKey: LMFSAUMXPCITAG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 55.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
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 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?

The IUPAC name of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone (CID 10321140) is 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone.

What is the SMILES notation for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?

The canonical SMILES for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1SCCCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?

The InChIKey is LMFSAUMXPCITAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-16(28)18-4-7-23(22(14-18)29-2)31-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-21(20)30-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3.

What are the key properties of 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone?

1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone has a molecular weight of 442.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propylsulfanyl]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10321140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).