[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C20H27FN2O4S — CID 7739243

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)NCc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H27FN2O4S/c1-23(17-5-3-2-4-6-17)19(25)13-28-14-20(26)27-12-18(24)22-11-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,24)
InChIKeyLLPKJXTVGCSPGI-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.51
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739243) has the molecular formula C20H27FN2O4S and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739243
Molecular FormulaC20H27FN2O4S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)NCc1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H27FN2O4S/c1-23(17-5-3-2-4-6-17)19(25)13-28-14-20(26)27-12-18(24)22-11-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,24)
InChIKeyLLPKJXTVGCSPGI-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739243) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)OCC(=O)NCc1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is LLPKJXTVGCSPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O4S/c1-23(17-5-3-2-4-6-17)19(25)13-28-14-20(26)27-12-18(24)22-11-15-7-9-16(21)10-8-15/h7-10,17H,2-6,11-14H2,1H3,(H,22,24).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 410.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).