2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide

C22H26N4O2S — CID 78787950

IUPAC2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C22H26N4O2S/c1-3-13-26(15-21(27)24-18-9-5-4-8-17(18)2)16-22(28)25-19-10-6-7-11-20(19)29-14-12-23/h4-11H,3,13-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOPLQBWRAQFWQKM-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.90
Rot. Bonds10

About 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide

2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide (PubChem CID 78787950) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
PubChem CID78787950
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C22H26N4O2S/c1-3-13-26(15-21(27)24-18-9-5-4-8-17(18)2)16-22(28)25-19-10-6-7-11-20(19)29-14-12-23/h4-11H,3,13-16H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyOPLQBWRAQFWQKM-UHFFFAOYSA-N
XLogP3.90
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(2-phenylethyl)amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 78822832
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-phenylacetamide
CID 9038815
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylamino]acetamide
CID 112769383
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 9038968
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287598
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-prop-2-ynylacetamide
CID 8810170
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
N-(3-cyanophenyl)-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 9038792
N-(4-chlorophenyl)-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 9038956
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 8797362
2-(dibutylamino)-N-(2-methylphenyl)acetamide;hydrochloride
CID 3026049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide (CID 78787950) is 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide is CCCN(CC(=O)Nc1ccccc1C)CC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide?
The InChIKey is OPLQBWRAQFWQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-13-26(15-21(27)24-18-9-5-4-8-17(18)2)16-22(28)25-19-10-6-7-11-20(19)29-14-12-23/h4-11H,3,13-16H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide?
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide has a molecular weight of 410.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-propylamino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 78787950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).