(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate

C21H28N2O4S — CID 3650523

IUPAC(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O4S/c24-19(22-11-5-1-6-12-22)15-27-21(26)17-9-3-4-10-18(17)28-16-20(25)23-13-7-2-8-14-23/h3-4,9-10H,1-2,5-8,11-16H2
InChIKeyODLJNKCLABCESY-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.96
Rot. Bonds6

About (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate

(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate (PubChem CID 3650523) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate
PubChem CID3650523
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCC(=O)N1CCCCC1)c1ccccc1SCC(=O)N1CCCCC1
InChIInChI=1S/C21H28N2O4S/c24-19(22-11-5-1-6-12-22)15-27-21(26)17-9-3-4-10-18(17)28-16-20(25)23-13-7-2-8-14-23/h3-4,9-10H,1-2,5-8,11-16H2
InChIKeyODLJNKCLABCESY-UHFFFAOYSA-N
XLogP2.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylsulfanylbenzoate
CID 8934192
2-(2-Morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
CID 1249560
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4389350
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 4654944
[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
CID 4667775
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 9110586
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502274
[(1-Cyanocyclohexyl)carbamoyl]methyl 2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}benzoate
CID 16502279
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24816789
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24819784
[2-(Azepan-1-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 4828986

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate (CID 3650523) is (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate is O=C(OCC(=O)N1CCCCC1)c1ccccc1SCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is ODLJNKCLABCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c24-19(22-11-5-1-6-12-22)15-27-21(26)17-9-3-4-10-18(17)28-16-20(25)23-13-7-2-8-14-23/h3-4,9-10H,1-2,5-8,11-16H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate?
(2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 404.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 3650523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).