4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

C20H24N4O3S — CID 37213846

IUPAC4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-22-20(27)15-9-7-14(8-10-15)11-24(2)12-19(26)23-16-5-3-4-6-17(16)28-13-18(21)25/h3-10H,11-13H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyOPFWQKVBZWYHNG-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.69
Rot. Bonds9

About 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 37213846) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID37213846
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2SCC(N)=O)cc1
InChIInChI=1S/C20H24N4O3S/c1-22-20(27)15-9-7-14(8-10-15)11-24(2)12-19(26)23-16-5-3-4-6-17(16)28-13-18(21)25/h3-10H,11-13H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyOPFWQKVBZWYHNG-UHFFFAOYSA-N
XLogP1.69
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]acetamide
CID 9042175
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9041843
4-[[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003259
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]acetamide
CID 55628135
N-methyl-4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 8814792
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 2698816
N-cyclopentyl-2-[[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]benzamide
CID 9124540
N-methyl-4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]benzamide
CID 9003162
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770815
N-methyl-4-[[methyl-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl]amino]methyl]benzamide
CID 9125717
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(N-benzyl-4-methoxyanilino)acetamide
CID 41479571
N-methyl-4-[[methyl-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]amino]methyl]benzamide
CID 9003185

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide (CID 37213846) is 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CC(=O)Nc2ccccc2SCC(N)=O)cc1.
What is the InChIKey of 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is OPFWQKVBZWYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-22-20(27)15-9-7-14(8-10-15)11-24(2)12-19(26)23-16-5-3-4-6-17(16)28-13-18(21)25/h3-10H,11-13H2,1-2H3,(H2,21,25)(H,22,27)(H,23,26).
What are the key properties of 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 400.50 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 37213846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).