[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C20H28N2O4S — CID 16507428

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)C1
InChIInChI=1S/C20H28N2O4S/c1-14(2)21-18(23)13-27-17-9-5-4-8-16(17)20(25)26-12-19(24)22-10-6-7-15(3)11-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,21,23)
InChIKeyYRVZIJTYMGRQSY-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.72
Rot. Bonds7

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 16507428) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID16507428
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)C1
InChIInChI=1S/C20H28N2O4S/c1-14(2)21-18(23)13-27-17-9-5-4-8-16(17)20(25)26-12-19(24)22-10-6-7-15(3)11-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,21,23)
InChIKeyYRVZIJTYMGRQSY-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639537
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605381
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969917
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4878205
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7283935
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 16507428) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC1CCCN(C(=O)COC(=O)c2ccccc2SCC(=O)NC(C)C)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is YRVZIJTYMGRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-14(2)21-18(23)13-27-17-9-5-4-8-16(17)20(25)26-12-19(24)22-10-6-7-15(3)11-22/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 392.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 16507428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).