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

C18H21FN2O3S — CID 24819803

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21FN2O3S/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-25-15-7-5-14(19)6-8-15/h5-8,13H,2-4,9-11H2,1H3,(H,21,23)
InChIKeyNTNRQQNPKLCLBE-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.19
Rot. Bonds6

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

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 24819803) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID24819803
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21FN2O3S/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-25-15-7-5-14(19)6-8-15/h5-8,13H,2-4,9-11H2,1H3,(H,21,23)
InChIKeyNTNRQQNPKLCLBE-UHFFFAOYSA-N
XLogP3.19
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24979651
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24816554
[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 9114403
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 25162277
N-(1-cyanocyclohexyl)-2-[(4-fluorophenyl)sulfanyl]propanamide
CID 16504464
N-(1-cyanocyclohexyl)-2-(2-fluorophenyl)sulfanylpropanamide
CID 4819593
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355193
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355195
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355198
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355216
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355218

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate (CID 24819803) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate is CC(OC(=O)CSc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is NTNRQQNPKLCLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-13(17(23)21-18(12-20)9-3-2-4-10-18)24-16(22)11-25-15-7-5-14(19)6-8-15/h5-8,13H,2-4,9-11H2,1H3,(H,21,23).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 364.44 g/mol, XLogP of 3.19, 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-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 24819803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).