N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C22H26N2O3S — CID 100774588

IUPACN-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCOC1CCCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-21(17-8-2-1-3-9-17)24-20(16-19-12-6-15-28-19)22(26)23-13-7-14-27-18-10-4-5-11-18/h1-3,6,8-9,12,15-16,18H,4-5,7,10-11,13-14H2,(H,23,26)(H,24,25)/b20-16-
InChIKeyGQSZXCOFTVCBIE-SILNSSARSA-N
MW398.53 g/mol
LogP3.98
Rot. Bonds9

About N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100774588) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100774588
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCOC1CCCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-21(17-8-2-1-3-9-17)24-20(16-19-12-6-15-28-19)22(26)23-13-7-14-27-18-10-4-5-11-18/h1-3,6,8-9,12,15-16,18H,4-5,7,10-11,13-14H2,(H,23,26)(H,24,25)/b20-16-
InChIKeyGQSZXCOFTVCBIE-SILNSSARSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(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
N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
N-(3-anilino-3-oxo-1-thiophen-2-ylprop-1-en-2-yl)benzamide
CID 783464
N-[(Z)-3-oxo-3-[[(2S)-2-phenylpropyl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100551515
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[(Z)-3-oxo-3-pyrrolidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7918742
N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100547503
N-[(Z)-3-(2-ethylhexylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133218688

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100774588) is N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(NCCCOC1CCCC1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is GQSZXCOFTVCBIE-SILNSSARSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21(17-8-2-1-3-9-17)24-20(16-19-12-6-15-28-19)22(26)23-13-7-14-27-18-10-4-5-11-18/h1-3,6,8-9,12,15-16,18H,4-5,7,10-11,13-14H2,(H,23,26)(H,24,25)/b20-16-.
What are the key properties of N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-cyclopentyloxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100774588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).