N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

C₂₆H₃₁N₃O₂S — CID 155560516

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155560516) has the molecular formula C₂₆H₃₁N₃O₂S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
• PubChem CID: 155560516
• Molecular Formula: C₂₆H₃₁N₃O₂S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
• SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
• InChI: InChI=1S/C26H31N3O2S/c1-31-25-7-3-2-6-24(25)29-17-15-28(16-18-29)14-5-4-13-27-26(30)22-10-8-21(9-11-22)23-12-19-32-20-23/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,27,30)
• InChIKey: VUSBFQZSDADXBE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
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 N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?

The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155560516) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?

The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1.

What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?

The InChIKey is VUSBFQZSDADXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-31-25-7-3-2-6-24(25)29-17-15-28(16-18-29)14-5-4-13-27-26(30)22-10-8-21(9-11-22)23-12-19-32-20-23/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,27,30).

What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 449.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155560516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155560516 — identifiers, structure, computed properties (public domain)

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