[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H23NO4S — CID 5053667

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-12-5-3-6-13(2)18(12)16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3
InChIKeyXZKASFWDUOINEE-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.04
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 5053667) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID5053667
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-12-5-3-6-13(2)18(12)16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3
InChIKeyXZKASFWDUOINEE-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Methylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2364043
[2-(Cyclopropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2365065
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4299310
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4649226
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2103833
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2383250
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3269340
[2-(Tert-butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3280828
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 3338624
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 3901281

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 5053667) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XZKASFWDUOINEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-5-3-6-13(2)18(12)16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 5053667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).