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

C26H28N4OS — CID 155562984

IUPACN-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C26H28N4OS/c27-19-23-5-1-2-6-25(23)30-16-14-29(15-17-30)13-4-3-12-28-26(31)22-9-7-21(8-10-22)24-11-18-32-20-24/h1-2,5-11,18,20H,3-4,12-17H2,(H,28,31)
InChIKeyHCQPBJDAJVESML-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.62
Rot. Bonds8

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

N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155562984) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155562984
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESN#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C26H28N4OS/c27-19-23-5-1-2-6-25(23)30-16-14-29(15-17-30)13-4-3-12-28-26(31)22-9-7-21(8-10-22)24-11-18-32-20-24/h1-2,5-11,18,20H,3-4,12-17H2,(H,28,31)
InChIKeyHCQPBJDAJVESML-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
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
Thiophene-2-carboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
CID 10596978
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 71714379
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155521711
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155562984) is N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is N#Cc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is HCQPBJDAJVESML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c27-19-23-5-1-2-6-25(23)30-16-14-29(15-17-30)13-4-3-12-28-26(31)22-9-7-21(8-10-22)24-11-18-32-20-24/h1-2,5-11,18,20H,3-4,12-17H2,(H,28,31).
What are the key properties of N-[4-[4-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(2-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-(2-cyanophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155562984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).