1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one

C13H17NO2S — CID 62053004

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one
SMILESCc1cc(C(=O)CN2CCC(=O)CC2)c(C)s1
InChIInChI=1S/C13H17NO2S/c1-9-7-12(10(2)17-9)13(16)8-14-5-3-11(15)4-6-14/h7H,3-6,8H2,1-2H3
InChIKeyBTLVJQWVVBAECQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.21
Rot. Bonds3

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one (PubChem CID 62053004) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one
PubChem CID62053004
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one
SMILESCc1cc(C(=O)CN2CCC(=O)CC2)c(C)s1
InChIInChI=1S/C13H17NO2S/c1-9-7-12(10(2)17-9)13(16)8-14-5-3-11(15)4-6-14/h7H,3-6,8H2,1-2H3
InChIKeyBTLVJQWVVBAECQ-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 55133730
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64694097
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9373125
2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 65282532
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62023560
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 115560586
1-(2,5-dimethylthiophen-3-yl)-2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)ethanone
CID 112747206
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]morpholine-3,5-dione
CID 62024021
1-(2,5-dimethylthiophen-3-yl)-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114798441
1-(2,5-dimethylthiophen-3-yl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170132
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-4-methylpiperidine-2,6-dione
CID 79505869

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one (CID 62053004) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one is Cc1cc(C(=O)CN2CCC(=O)CC2)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one?
The InChIKey is BTLVJQWVVBAECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-7-12(10(2)17-9)13(16)8-14-5-3-11(15)4-6-14/h7H,3-6,8H2,1-2H3.
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one has a molecular weight of 251.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one is sourced from PubChem (CID 62053004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).