4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide

C24H28N4O2S — CID 60539219

IUPAC4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2)ccc1NCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C24H28N4O2S/c1-17-15-18(24(30)27-19-7-3-2-4-8-19)11-12-20(17)26-16-23(29)28-21-9-5-6-10-22(21)31-14-13-25/h5-6,9-12,15,19,26H,2-4,7-8,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyOBFSIFUHLXGDPJ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.72
Rot. Bonds8

About 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide

4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide (PubChem CID 60539219) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide
PubChem CID60539219
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2)ccc1NCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C24H28N4O2S/c1-17-15-18(24(30)27-19-7-3-2-4-8-19)11-12-20(17)26-16-23(29)28-21-9-5-6-10-22(21)31-14-13-25/h5-6,9-12,15,19,26H,2-4,7-8,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyOBFSIFUHLXGDPJ-UHFFFAOYSA-N
XLogP4.72
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-methyl-4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]benzamide
CID 55917998
N-cycloheptyl-4-(ethylamino)-3-methylbenzamide
CID 63210563
N-cyclohexyl-3-methyl-4-[[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]amino]benzamide
CID 60561835
4-[(2-aminoacetyl)amino]-N-cyclohexyl-3-methylbenzamide;hydrochloride
CID 119283092
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583118
4-(4-aminobutanoylamino)-N-cyclohexyl-3-methylbenzamide
CID 119283103
3-benzamido-N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-4-methylbenzamide
CID 55878666
N-cyclohexyl-4-[[2-(2,3-dimethylanilino)acetyl]amino]benzamide
CID 54816101
N-cyclohexyl-3-methyl-4-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119711987
N-cyclohexyl-4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbenzamide
CID 51121339
2-[[2-[4-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54811917
N-cyclopropyl-3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzamide
CID 55897484

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide?
The IUPAC name of 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide (CID 60539219) is 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide.
What is the SMILES notation for 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide?
The canonical SMILES for 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide is Cc1cc(C(=O)NC2CCCCC2)ccc1NCC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide?
The InChIKey is OBFSIFUHLXGDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-15-18(24(30)27-19-7-3-2-4-8-19)11-12-20(17)26-16-23(29)28-21-9-5-6-10-22(21)31-14-13-25/h5-6,9-12,15,19,26H,2-4,7-8,14,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide?
4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide has a molecular weight of 436.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide is sourced from PubChem (CID 60539219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).