7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline

C₂₄H₂₅N₃OS — CID 122172696

About 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline (PubChem CID 122172696) has the molecular formula C₂₄H₂₅N₃OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline.

Molecular Properties

• Compound Name: 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
• PubChem CID: 122172696
• Molecular Formula: C₂₄H₂₅N₃OS
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.17
• IUPAC Name: 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
• SMILES: c1cnc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1
• InChI: InChI=1S/C24H25N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-8-7-19-4-2-10-25-22(19)18-20/h1-2,4-10,17-18H,3,11-16H2
• InChIKey: LPOWYKJTFOKPSK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 28.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	5.04
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 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?

The IUPAC name of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline (CID 122172696) is 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline.

What is the SMILES notation for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?

The canonical SMILES for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline is c1cnc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1.

What is the InChIKey of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?

The InChIKey is LPOWYKJTFOKPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-8-7-19-4-2-10-25-22(19)18-20/h1-2,4-10,17-18H,3,11-16H2.

What are the key properties of 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?

7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline has a molecular weight of 403.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline is sourced from PubChem (CID 122172696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122172696 — identifiers, structure, computed properties (public domain)

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