N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide

C21H22N4O3S — CID 53129349

IUPACN-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cccc(SC)c2)c1=O
InChIInChI=1S/C21H22N4O3S/c1-22-19(26)11-10-17-21(28)25(18-9-4-3-8-16(18)24-17)13-20(27)23-14-6-5-7-15(12-14)29-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyPTBZMYCBHCUAFV-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.44
Rot. Bonds7

About N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide

N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide (PubChem CID 53129349) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
PubChem CID53129349
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cccc(SC)c2)c1=O
InChIInChI=1S/C21H22N4O3S/c1-22-19(26)11-10-17-21(28)25(18-9-4-3-8-16(18)24-17)13-20(27)23-14-6-5-7-15(12-14)29-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyPTBZMYCBHCUAFV-UHFFFAOYSA-N
XLogP2.44
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129343
3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129324
3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129365
3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129317
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17028829
N-(3-methylsulfanylphenyl)-2-[2-(naphthalen-1-ylmethyl)benzimidazol-1-yl]acetamide
CID 17033417
3-[4-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129376
3-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129425
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
3-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129400
3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129366
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17031162

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The IUPAC name of N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide (CID 53129349) is N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide.
What is the SMILES notation for N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The canonical SMILES for N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide is CNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cccc(SC)c2)c1=O.
What is the InChIKey of N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
The InChIKey is PTBZMYCBHCUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-22-19(26)11-10-17-21(28)25(18-9-4-3-8-16(18)24-17)13-20(27)23-14-6-5-7-15(12-14)29-2/h3-9,12H,10-11,13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide?
N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide has a molecular weight of 410.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide is sourced from PubChem (CID 53129349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).