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

C25H28ClN3OS — CID 155518617

IUPACN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H28ClN3OS/c26-23-4-3-5-24(18-23)29-15-13-28(14-16-29)12-2-1-11-27-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19H,1-2,11-16H2,(H,27,30)
InChIKeyBTQXZESHJSOQFU-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.40
Rot. Bonds8

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

N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155518617) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155518617
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC NameN-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H28ClN3OS/c26-23-4-3-5-24(18-23)29-15-13-28(14-16-29)12-2-1-11-27-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19H,1-2,11-16H2,(H,27,30)
InChIKeyBTQXZESHJSOQFU-UHFFFAOYSA-N
XLogP5.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155518617) is N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is BTQXZESHJSOQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c26-23-4-3-5-24(18-23)29-15-13-28(14-16-29)12-2-1-11-27-25(30)21-8-6-20(7-9-21)22-10-17-31-19-22/h3-10,17-19H,1-2,11-16H2,(H,27,30).
What are the key properties of N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 454.04 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).