[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H23NO4S — CID 5079617

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1
InChIInChI=1S/C17H23NO4S/c1-12-8-13(2)10-18(9-12)16(20)11-22-17(21)6-5-14(19)15-4-3-7-23-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3
InChIKeyJMWDWNHWWYKFBM-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.76
Rot. Bonds6

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 5079617) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID5079617
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1
InChIInChI=1S/C17H23NO4S/c1-12-8-13(2)10-18(9-12)16(20)11-22-17(21)6-5-14(19)15-4-3-7-23-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3
InChIKeyJMWDWNHWWYKFBM-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4299310
4-Oxo-4-thiophen-2-ylbutanoic acid [2-(ethylamino)-2-oxoethyl] ester
CID 3977672
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
[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-(Benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3269340
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5053667
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2404844
[2-(Butylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4300662
[2-(2-Methylpropylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2366549
[2-Oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3248529

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 5079617) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JMWDWNHWWYKFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-8-13(2)10-18(9-12)16(20)11-22-17(21)6-5-14(19)15-4-3-7-23-15/h3-4,7,12-13H,5-6,8-11H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 5079617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).