4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H24N2O2S — CID 5344197

IUPAC4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-7-11-20(12-8-17)24(28)27-23(16-19-9-13-22(30-3)14-10-19)25(29)26-21-6-4-5-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyJCCANLTXZZMLLE-KQWNVCNZSA-N
MW416.55 g/mol
LogP5.43
Rot. Bonds6

About 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5344197) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5344197
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-7-11-20(12-8-17)24(28)27-23(16-19-9-13-22(30-3)14-10-19)25(29)26-21-6-4-5-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28)/b23-16-
InChIKeyJCCANLTXZZMLLE-KQWNVCNZSA-N
XLogP5.43
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.43
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

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CID 307228
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CID 168264922
3-{[4-(methylsulfanyl)phenyl]amino}-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539503
N-(4-carbamoylphenyl)-4-(methylsulfanylmethyl)benzamide
CID 2558823
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-[1-(3-Fluoro-phenylcarbamoyl)-2-(4-methylsulfanyl-phenyl)-vinyl]-4-methyl-benzamide
CID 1904187
2-methyl-N-(2-phenylsulfanylphenyl)benzamide
CID 848412
N-(3,4-dimethylphenyl)-2-methylsulfanylbenzamide
CID 967610
4-methyl-N-[2-(phenylthio)phenyl]benzamide
CID 970684
N-tert-butyl-4-{[(phenylsulfanyl)acetyl]amino}benzamide
CID 976447
N-tert-butyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 977219
N-(2-methyl-3-nitrophenyl)-4-{[(4-methylphenyl)thio]methyl}benzamide
CID 1251350

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 5344197) is 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide is CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JCCANLTXZZMLLE-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-7-11-20(12-8-17)24(28)27-23(16-19-9-13-22(30-3)14-10-19)25(29)26-21-6-4-5-18(2)15-21/h4-16H,1-3H3,(H,26,29)(H,27,28)/b23-16-.
What are the key properties of 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-3-(3-methylanilino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5344197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).