N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

C21H22N4O2S — CID 2874139

IUPACN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-5-7-17(8-6-16)20(26)24-19(14-18-4-2-13-28-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-
InChIKeyONNGMJFWRKIKGK-RGEXLXHISA-N
MW394.50 g/mol
LogP3.23
Rot. Bonds8

About N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2874139) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2874139
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H22N4O2S/c1-16-5-7-17(8-6-16)20(26)24-19(14-18-4-2-13-28-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-
InChIKeyONNGMJFWRKIKGK-RGEXLXHISA-N
XLogP3.23
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Azole, 8
CID 53348138
Azole, 10
CID 53348139
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N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-3-carboxamide
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N-butylsulfonyl-3-(4-imidazol-1-ylmethylphenyl)-5-iso-butylthiophene-2-carboxamide
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CID 11678324
4-[[5-[(E)-3-amino-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]-2-butylimidazol-1-yl]methyl]benzamide
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CID 2872941
N-[2-(4-Fluoro-phenyl)-1-(3-imidazol-1-yl-propylcarbamoyl)-vinyl]-4-methyl-benzamide
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CID 2954742
N-[3-(1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 2970718
N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-5-phenyl-2-thiophenecarboxamide
CID 2970793

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 2874139) is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is ONNGMJFWRKIKGK-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-16-5-7-17(8-6-16)20(26)24-19(14-18-4-2-13-28-18)21(27)23-9-3-11-25-12-10-22-15-25/h2,4-8,10,12-15H,3,9,11H2,1H3,(H,23,27)(H,24,26)/b19-14-.
What are the key properties of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 394.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2874139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).