[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

C21H23N3O3S — CID 7175271

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)nc2ccccc12
InChIInChI=1S/C21H23N3O3S/c1-15-11-19(23-17-8-4-3-7-16(15)17)28-13-20(26)27-12-18(25)24-21(14-22)9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVYYKLNAIFGAWLT-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.52
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (PubChem CID 7175271) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
PubChem CID7175271
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)nc2ccccc12
InChIInChI=1S/C21H23N3O3S/c1-15-11-19(23-17-8-4-3-7-16(15)17)28-13-20(26)27-12-18(25)24-21(14-22)9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3,(H,24,25)
InChIKeyVYYKLNAIFGAWLT-UHFFFAOYSA-N
XLogP3.52
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate (CID 7175271) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)nc2ccccc12.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
The InChIKey is VYYKLNAIFGAWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-11-19(23-17-8-4-3-7-16(15)17)28-13-20(26)27-12-18(25)24-21(14-22)9-5-2-6-10-21/h3-4,7-8,11H,2,5-6,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate has a molecular weight of 397.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 7175271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).