N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide

C21H20N4O2S — CID 134003335

IUPACN-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nccn3C)cc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-22-20(27)16-6-3-15(4-7-16)5-12-19(26)24-17-8-10-18(11-9-17)28-21-23-13-14-25(21)2/h3-14H,1-2H3,(H,22,27)(H,24,26)/b12-5+
InChIKeyWNDSBFSCMNGAEM-LFYBBSHMSA-N
MW392.48 g/mol
LogP3.58
Rot. Bonds6

About N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide

N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide (PubChem CID 134003335) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide
PubChem CID134003335
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nccn3C)cc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-22-20(27)16-6-3-15(4-7-16)5-12-19(26)24-17-8-10-18(11-9-17)28-21-23-13-14-25(21)2/h3-14H,1-2H3,(H,22,27)(H,24,26)/b12-5+
InChIKeyWNDSBFSCMNGAEM-LFYBBSHMSA-N
XLogP3.58
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 55981133
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
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4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
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N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(trifluoromethoxy)benzamide
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CID 43027710
2-amino-2-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide;hydrochloride
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N-methyl-4-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]benzamide
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N-methyl-4-[(E)-3-[4-(3-methylbutanoylamino)anilino]-3-oxoprop-1-enyl]benzamide
CID 46556757
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55497406
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide (CID 134003335) is N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(Sc3nccn3C)cc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is WNDSBFSCMNGAEM-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-22-20(27)16-6-3-15(4-7-16)5-12-19(26)24-17-8-10-18(11-9-17)28-21-23-13-14-25(21)2/h3-14H,1-2H3,(H,22,27)(H,24,26)/b12-5+.
What are the key properties of N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide?
N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 392.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 134003335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).