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

C26H31N3OS — CID 155566355

IUPACN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C26H31N3OS/c1-21-6-2-3-7-25(21)29-17-15-28(16-18-29)14-5-4-13-27-26(30)23-10-8-22(9-11-23)24-12-19-31-20-24/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,27,30)
InChIKeyFKHVTQQFARSOBP-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.06
Rot. Bonds8

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

N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155566355) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155566355
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C26H31N3OS/c1-21-6-2-3-7-25(21)29-17-15-28(16-18-29)14-5-4-13-27-26(30)23-10-8-22(9-11-23)24-12-19-31-20-24/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,27,30)
InChIKeyFKHVTQQFARSOBP-UHFFFAOYSA-N
XLogP5.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155566355) is N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is FKHVTQQFARSOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-21-6-2-3-7-25(21)29-17-15-28(16-18-29)14-5-4-13-27-26(30)23-10-8-22(9-11-23)24-12-19-31-20-24/h2-3,6-12,19-20H,4-5,13-18H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 433.62 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155566355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).