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

C26H28N4OS — CID 155512662

IUPACN-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIInChI=1S/C26H28N4OS/c27-19-21-4-3-5-25(18-21)30-15-13-29(14-16-30)12-2-1-11-28-26(31)23-8-6-22(7-9-23)24-10-17-32-20-24/h3-10,17-18,20H,1-2,11-16H2,(H,28,31)
InChIKeyAWLLDUFWUOASGN-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.62
Rot. Bonds8

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

N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155512662) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155512662
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1
InChIInChI=1S/C26H28N4OS/c27-19-21-4-3-5-25(18-21)30-15-13-29(14-16-30)12-2-1-11-28-26(31)23-8-6-22(7-9-23)24-10-17-32-20-24/h3-10,17-18,20H,1-2,11-16H2,(H,28,31)
InChIKeyAWLLDUFWUOASGN-UHFFFAOYSA-N
XLogP4.62
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 151826414
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218560
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CID 156907315
SARS-CoV-2 PLpro Inhibitor, 71
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155512662) is N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is N#Cc1cccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is AWLLDUFWUOASGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c27-19-21-4-3-5-25(18-21)30-15-13-29(14-16-30)12-2-1-11-28-26(31)23-8-6-22(7-9-23)24-10-17-32-20-24/h3-10,17-18,20H,1-2,11-16H2,(H,28,31).
What are the key properties of N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 444.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155512662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).