[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C16H21NO4S — CID 2404844

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C16H21NO4S/c1-12-6-8-17(9-7-12)15(19)11-21-16(20)5-4-13(18)14-3-2-10-22-14/h2-3,10,12H,4-9,11H2,1H3
InChIKeyMKADVOJZLHMSGK-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.51
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2404844) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2404844
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C16H21NO4S/c1-12-6-8-17(9-7-12)15(19)11-21-16(20)5-4-13(18)14-3-2-10-22-14/h2-3,10,12H,4-9,11H2,1H3
InChIKeyMKADVOJZLHMSGK-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.51
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-(3,5-Dimethyl-1-piperidinyl)-2-oxoethyl gamma-oxo-2-thiophenebutanoate
CID 5079617
[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-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2404844) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is MKADVOJZLHMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-6-8-17(9-7-12)15(19)11-21-16(20)5-4-13(18)14-3-2-10-22-14/h2-3,10,12H,4-9,11H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 323.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2404844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).