1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

C25H30FN3O2S — CID 54392491

About 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone

1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (PubChem CID 54392491) has the molecular formula C25H30FN3O2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
• PubChem CID: 54392491
• Molecular Formula: C25H30FN3O2S
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)sc2C1
• InChI: InChI=1S/C25H30FN3O2S/c1-17(30)29-13-9-19-14-21(32-24(19)16-29)4-2-3-10-28-11-7-18(8-12-28)25-22-6-5-20(26)15-23(22)31-27-25/h5-6,14-15,18H,2-4,7-13,16H2,1H3
• InChIKey: VHQHVMVPRFCIKA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?

The IUPAC name of 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone (CID 54392491) is 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?

The canonical SMILES for 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)sc2C1.

What is the InChIKey of 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?

The InChIKey is VHQHVMVPRFCIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2S/c1-17(30)29-13-9-19-14-21(32-24(19)16-29)4-2-3-10-28-11-7-18(8-12-28)25-22-6-5-20(26)15-23(22)31-27-25/h5-6,14-15,18H,2-4,7-13,16H2,1H3.

What are the key properties of 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone?

1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone has a molecular weight of 455.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 54392491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).