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

C26H28N4OS — CID 155513265

IUPACN-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C26H28N4OS/c27-19-21-3-9-25(10-4-21)30-16-14-29(15-17-30)13-2-1-12-28-26(31)23-7-5-22(6-8-23)24-11-18-32-20-24/h3-11,18,20H,1-2,12-17H2,(H,28,31)
InChIKeyYVBCMZPFSJOCJN-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.62
Rot. Bonds8

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

N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155513265) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155513265
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1
InChIInChI=1S/C26H28N4OS/c27-19-21-3-9-25(10-4-21)30-16-14-29(15-17-30)13-2-1-12-28-26(31)23-7-5-22(6-8-23)24-11-18-32-20-24/h3-11,18,20H,1-2,12-17H2,(H,28,31)
InChIKeyYVBCMZPFSJOCJN-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 137700027
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CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
N-[4-[4-(3-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155512662
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218560
SARS-CoV-2 PLpro Inhibitor, 66
CID 156907311
SARS-CoV-2 PLpro Inhibitor, 68
CID 156907313
SARS-CoV-2 PLpro Inhibitor, 70
CID 156907315

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155513265) is N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is N#Cc1ccc(N2CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is YVBCMZPFSJOCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c27-19-21-3-9-25(10-4-21)30-16-14-29(15-17-30)13-2-1-12-28-26(31)23-7-5-22(6-8-23)24-11-18-32-20-24/h3-11,18,20H,1-2,12-17H2,(H,28,31).
What are the key properties of N-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(4-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-(4-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155513265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).