4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C20H22N2O2S — CID 1100448

IUPAC4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-7-9-16(10-8-15)19(23)21-18(14-17-6-5-13-25-17)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3,(H,21,23)/b18-14+
InChIKeyALNNKTADVTYQDP-NBVRZTHBSA-N
MW354.48 g/mol
LogP3.84
Rot. Bonds4

About 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 1100448) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID1100448
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-7-9-16(10-8-15)19(23)21-18(14-17-6-5-13-25-17)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3,(H,21,23)/b18-14+
InChIKeyALNNKTADVTYQDP-NBVRZTHBSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(2-thienyl)ethyl]benzamide
CID 1511023
4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
CID 23647084
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155566355
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 885311
N-[1-(Pyrrolidine-1-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2179888
N1-[1-(2-thienylcarbonyl)-4-piperidyl]benzamide
CID 2729508
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
4-[[2-[Ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetyl]amino]benzamide
CID 4848136
N-(2-{[2-(4-methylphenyl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide
CID 5127938

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 1100448) is 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)N2CCCCC2)cc1.
What is the InChIKey of 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ALNNKTADVTYQDP-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-7-9-16(10-8-15)19(23)21-18(14-17-6-5-13-25-17)20(24)22-11-3-2-4-12-22/h5-10,13-14H,2-4,11-12H2,1H3,(H,21,23)/b18-14+.
What are the key properties of 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 354.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-3-oxo-3-piperidin-1-yl-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).