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

C17H19FN2O3S — CID 9114403

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)CSc2ccc(F)cc2)CCCCC1
InChIInChI=1S/C17H19FN2O3S/c18-13-4-6-14(7-5-13)24-11-16(22)23-10-15(21)20-17(12-19)8-2-1-3-9-17/h4-7H,1-3,8-11H2,(H,20,21)
InChIKeyRHQLFZKLBIYKAR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.80
Rot. Bonds6

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 9114403) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID9114403
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)CSc2ccc(F)cc2)CCCCC1
InChIInChI=1S/C17H19FN2O3S/c18-13-4-6-14(7-5-13)24-11-16(22)23-10-15(21)20-17(12-19)8-2-1-3-9-17/h4-7H,1-3,8-11H2,(H,20,21)
InChIKeyRHQLFZKLBIYKAR-UHFFFAOYSA-N
XLogP2.80
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24979651
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24816554
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-fluorophenyl)sulfanyl]acetate
CID 24819803
N-(1-cyanocyclohexyl)-2-[(2-fluorophenyl)sulfanyl]acetamide
CID 4783025
N-(1-cyanocyclohexyl)-2-[(4-fluorophenyl)sulfanyl]propanamide
CID 16504464
[2-(Tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 4791629
N-(1-cyanocyclohexyl)-2-(2-fluorophenyl)sulfanylpropanamide
CID 4819593
N-(1-cyanocyclohexyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 7284416
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354986
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355193

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 9114403) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is N#CC1(NC(=O)COC(=O)CSc2ccc(F)cc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is RHQLFZKLBIYKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c18-13-4-6-14(7-5-13)24-11-16(22)23-10-15(21)20-17(12-19)8-2-1-3-9-17/h4-7H,1-3,8-11H2,(H,20,21).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 350.42 g/mol, XLogP of 2.80, 6 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] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 9114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).