N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide

C27H32N4O3S — CID 42752944

IUPACN-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCOCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-34-17-6-12-28-26(32)23-19-22(29-27(33)25-9-5-18-35-25)10-11-24(23)31-15-13-30(14-16-31)20-21-7-3-2-4-8-21/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,28,32)(H,29,33)
InChIKeyCHJXBGJBDGXXCX-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.09
Rot. Bonds10

About N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 42752944) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID42752944
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCOCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O3S/c1-34-17-6-12-28-26(32)23-19-22(29-27(33)25-9-5-18-35-25)10-11-24(23)31-15-13-30(14-16-31)20-21-7-3-2-4-8-21/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,28,32)(H,29,33)
InChIKeyCHJXBGJBDGXXCX-UHFFFAOYSA-N
XLogP4.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-benzylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]-N-(3-methoxypropyl)benzamide
CID 42752940
2-(4-benzylpiperazin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 42753062
2-(4-benzylpiperazin-1-yl)-5-(heptanoylamino)-N-(3-methoxypropyl)benzamide
CID 42659894
2-(4-benzylpiperazin-1-yl)-5-[(4-ethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)benzamide
CID 3504556
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 3520444
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
CID 42756086
5-[(2-methoxybenzoyl)amino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 4691580
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167
5-[(3,4-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3953573
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-[(4-methylphenyl)carbamoylamino]benzamide
CID 42660053
5-(butanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3541895

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 42752944) is N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide is COCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is CHJXBGJBDGXXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-34-17-6-12-28-26(32)23-19-22(29-27(33)25-9-5-18-35-25)10-11-24(23)31-15-13-30(14-16-31)20-21-7-3-2-4-8-21/h2-5,7-11,18-19H,6,12-17,20H2,1H3,(H,28,32)(H,29,33).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42752944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).