[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

C20H28N2O4S — CID 7465508

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H28N2O4S/c1-14-6-8-22(9-7-14)19(24)11-26-20(25)13-27-12-18(23)21-17-5-4-15(2)10-16(17)3/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,21,23)
InChIKeyWDKGDSKBHBASHG-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.78
Rot. Bonds7

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7465508) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7465508
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C20H28N2O4S/c1-14-6-8-22(9-7-14)19(24)11-26-20(25)13-27-12-18(23)21-17-5-4-15(2)10-16(17)3/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,21,23)
InChIKeyWDKGDSKBHBASHG-UHFFFAOYSA-N
XLogP2.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 3708350
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 9191684
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7429916
ethyl 2-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]sulfanylacetate
CID 8604529
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
(2-fluorophenyl)methyl 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430388
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 7430081
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 78760579
2-[2-(2-acetylhydrazinyl)-2-oxoethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 30905320
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4665305

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate (CID 7465508) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OCC(=O)N2CCC(C)CC2)c(C)c1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WDKGDSKBHBASHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-14-6-8-22(9-7-14)19(24)11-26-20(25)13-27-12-18(23)21-17-5-4-15(2)10-16(17)3/h4-5,10,14H,6-9,11-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 392.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7465508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).