2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

C20H22N4O2S2 — CID 9105247

IUPAC2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C20H22N4O2S2/c1-24(13-19(25)22-15-7-3-5-9-17(15)27-2)14-20(26)23-16-8-4-6-10-18(16)28-12-11-21/h3-10H,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWPJBKVKBFKKKPD-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.53
Rot. Bonds9

About 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 9105247) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID9105247
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C20H22N4O2S2/c1-24(13-19(25)22-15-7-3-5-9-17(15)27-2)14-20(26)23-16-8-4-6-10-18(16)28-12-11-21/h3-10H,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyWPJBKVKBFKKKPD-UHFFFAOYSA-N
XLogP3.53
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797362
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 78787950
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
CID 112769383
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
N-(4-chlorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 4806218
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 9105977
2-(benzenesulfonyl)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 112779741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 9105247) is 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is WPJBKVKBFKKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-24(13-19(25)22-15-7-3-5-9-17(15)27-2)14-20(26)23-16-8-4-6-10-18(16)28-12-11-21/h3-10H,12-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 414.56 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 9105247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).