[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate

C19H24N2O3S — CID 24979651

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-14-6-8-16(9-7-14)25-12-17(22)24-15(2)18(23)21-19(13-20)10-4-3-5-11-19/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyGYALLCREGFOYTP-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.36
Rot. Bonds6

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24979651) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24979651
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OC(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C19H24N2O3S/c1-14-6-8-16(9-7-14)25-12-17(22)24-15(2)18(23)21-19(13-20)10-4-3-5-11-19/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,23)
InChIKeyGYALLCREGFOYTP-UHFFFAOYSA-N
XLogP3.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate (CID 24979651) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OC(C)C(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is GYALLCREGFOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-14-6-8-16(9-7-14)25-12-17(22)24-15(2)18(23)21-19(13-20)10-4-3-5-11-19/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,23).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 360.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24979651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).