[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C19H26BrNO3S — CID 2343457

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C19H26BrNO3S/c1-4-15-7-5-6-8-21(15)18(22)11-24-19(23)12-25-17-10-13(2)16(20)9-14(17)3/h9-10,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFJLRVWTXHBWMCF-HNNXBMFYSA-N
MW428.39 g/mol
LogP4.49
Rot. Bonds6

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2343457) has the molecular formula C19H26BrNO3S and a molecular weight of 428.39 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2343457
Molecular FormulaC19H26BrNO3S
Molecular Weight428.39 g/mol
Exact Mass427.08
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C19H26BrNO3S/c1-4-15-7-5-6-8-21(15)18(22)11-24-19(23)12-25-17-10-13(2)16(20)9-14(17)3/h9-10,15H,4-8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyFJLRVWTXHBWMCF-HNNXBMFYSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)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-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5006677
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 24979518
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
Ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
CID 16540015
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343724
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4129758
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4618452
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2388103

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2343457) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is CC[C@H]1CCCCN1C(=O)COC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is FJLRVWTXHBWMCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26BrNO3S/c1-4-15-7-5-6-8-21(15)18(22)11-24-19(23)12-25-17-10-13(2)16(20)9-14(17)3/h9-10,15H,4-8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 428.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2343457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).