N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H23N3O4S — CID 22783959

IUPACN-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC#N)cc2)c1
InChIInChI=1S/C26H23N3O4S/c1-32-21-10-13-24(33-2)19(16-21)17-23(29-25(30)18-6-4-3-5-7-18)26(31)28-20-8-11-22(12-9-20)34-15-14-27/h3-13,16-17H,15H2,1-2H3,(H,28,31)(H,29,30)/b23-17-
InChIKeyGOWJKRNSFVOUJP-QJOMJCCJSA-N
MW473.55 g/mol
LogP4.73
Rot. Bonds9

About N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783959) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783959
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC#N)cc2)c1
InChIInChI=1S/C26H23N3O4S/c1-32-21-10-13-24(33-2)19(16-21)17-23(29-25(30)18-6-4-3-5-7-18)26(31)28-20-8-11-22(12-9-20)34-15-14-27/h3-13,16-17H,15H2,1-2H3,(H,28,31)(H,29,30)/b23-17-
InChIKeyGOWJKRNSFVOUJP-QJOMJCCJSA-N
XLogP4.73
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385902
N-[(E)-3-[3-(cyanomethylsulfanyl)anilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300515
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783973
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385927
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783975
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385911
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385937
2-[[2-[4-[[(Z)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385941
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22783959) is N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC#N)cc2)c1.
What is the InChIKey of N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GOWJKRNSFVOUJP-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-32-21-10-13-24(33-2)19(16-21)17-23(29-25(30)18-6-4-3-5-7-18)26(31)28-20-8-11-22(12-9-20)34-15-14-27/h3-13,16-17H,15H2,1-2H3,(H,28,31)(H,29,30)/b23-17-.
What are the key properties of N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(cyanomethylsulfanyl)anilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).