[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

C19H24N2O3S — CID 8855794

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-15-5-7-16(8-6-15)25-12-9-18(23)24-13-17(22)21-19(14-20)10-3-2-4-11-19/h5-8H,2-4,9-13H2,1H3,(H,21,22)
InChIKeySYOZOULUOORRRB-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.36
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8855794) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8855794
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-15-5-7-16(8-6-15)25-12-9-18(23)24-13-17(22)21-19(14-20)10-3-2-4-11-19/h5-8H,2-4,9-13H2,1H3,(H,21,22)
InChIKeySYOZOULUOORRRB-UHFFFAOYSA-N
XLogP3.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676041
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213043
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147332
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7855996
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871328
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8855794) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is SYOZOULUOORRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-15-5-7-16(8-6-15)25-12-9-18(23)24-13-17(22)21-19(14-20)10-3-2-4-11-19/h5-8H,2-4,9-13H2,1H3,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 360.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).