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

C25H28ClN3OS — CID 155521711

IUPACN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H28ClN3OS/c26-23-5-1-2-6-24(23)29-16-14-28(15-17-29)13-4-3-12-27-25(30)21-9-7-20(8-10-21)22-11-18-31-19-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,27,30)
InChIKeyKQHFMARZJJGTTG-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.40
Rot. Bonds8

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

N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155521711) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155521711
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC NameN-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H28ClN3OS/c26-23-5-1-2-6-24(23)29-16-14-28(15-17-29)13-4-3-12-27-25(30)21-9-7-20(8-10-21)22-11-18-31-19-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,27,30)
InChIKeyKQHFMARZJJGTTG-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155521711) is N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2ccccc2Cl)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is KQHFMARZJJGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c26-23-5-1-2-6-24(23)29-16-14-28(15-17-29)13-4-3-12-27-25(30)21-9-7-20(8-10-21)22-11-18-31-19-22/h1-2,5-11,18-19H,3-4,12-17H2,(H,27,30).
What are the key properties of N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155521711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).