4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

C23H26N2O2S — CID 55689953

IUPAC4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C23H26N2O2S/c26-21(25-22(17-4-1-2-5-17)20-6-3-15-28-20)14-9-16-7-10-18(11-8-16)23(27)24-19-12-13-19/h3,6-11,14-15,17,19,22H,1-2,4-5,12-13H2,(H,24,27)(H,25,26)/b14-9+
InChIKeyJROQBFBRBCPENF-NTEUORMPSA-N
MW394.54 g/mol
LogP4.70
Rot. Bonds7

About 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide

4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (PubChem CID 55689953) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
PubChem CID55689953
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC(c1cccs1)C1CCCC1
InChIInChI=1S/C23H26N2O2S/c26-21(25-22(17-4-1-2-5-17)20-6-3-15-28-20)14-9-16-7-10-18(11-8-16)23(27)24-19-12-13-19/h3,6-11,14-15,17,19,22H,1-2,4-5,12-13H2,(H,24,27)(H,25,26)/b14-9+
InChIKeyJROQBFBRBCPENF-NTEUORMPSA-N
XLogP4.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]thiophene-2-carboxamide
CID 39032304
4-(carbamoylamino)-N-[(S)-cyclopentyl(thiophen-2-yl)methyl]benzamide
CID 51943755
1-[(R)-cyclopentyl(thiophen-2-yl)methyl]-3-methylurea
CID 94152755
N-[cyclopentyl(thiophen-2-yl)methyl]-2-methoxypropanamide
CID 47307968
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
N-[(S)-cyclopentyl(thiophen-2-yl)methyl]-6-methylpyridine-3-carboxamide
CID 39029656
N-[(R)-cyclopentyl(thiophen-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 39612382
N-[cyclopentyl(thiophen-2-yl)methyl]piperidine-4-carboxamide
CID 43697912
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-[cyclopentyl(thiophen-2-yl)methyl]-3-iodobenzamide
CID 63524576

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide (CID 55689953) is 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NC(c1cccs1)C1CCCC1.
What is the InChIKey of 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
The InChIKey is JROQBFBRBCPENF-NTEUORMPSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-21(25-22(17-4-1-2-5-17)20-6-3-15-28-20)14-9-16-7-10-18(11-8-16)23(27)24-19-12-13-19/h3,6-11,14-15,17,19,22H,1-2,4-5,12-13H2,(H,24,27)(H,25,26)/b14-9+.
What are the key properties of 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide?
4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[cyclopentyl(thiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 55689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).