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

C22H24N4O2S — CID 6618306

IUPACN-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-16-6-7-18(13-17(16)2)21(27)25-20(14-19-5-3-12-29-19)22(28)24-8-4-10-26-11-9-23-15-26/h3,5-7,9,11-15H,4,8,10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDAMQEHPKMYHQKH-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.54
Rot. Bonds8

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

N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 6618306) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID6618306
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCCn2ccnc2)cc1C
InChIInChI=1S/C22H24N4O2S/c1-16-6-7-18(13-17(16)2)21(27)25-20(14-19-5-3-12-29-19)22(28)24-8-4-10-26-11-9-23-15-26/h3,5-7,9,11-15H,4,8,10H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyDAMQEHPKMYHQKH-UHFFFAOYSA-N
XLogP3.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.54
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

N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
N-[3-(3-imidazol-1-ylpropylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3741104
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 5112379
4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5102798
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100560925
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-[1-(furan-2-yl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3713457
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 6618306) is N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=Cc2cccs2)C(=O)NCCCn2ccnc2)cc1C.
What is the InChIKey of N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is DAMQEHPKMYHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-6-7-18(13-17(16)2)21(27)25-20(14-19-5-3-12-29-19)22(28)24-8-4-10-26-11-9-23-15-26/h3,5-7,9,11-15H,4,8,10H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 408.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 6618306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).