1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one

C12H16ClNOS — CID 114508711

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Cl)s2)CCC1=O
InChIInChI=1S/C12H16ClNOS/c1-2-9-7-14(6-5-11(9)15)8-10-3-4-12(13)16-10/h3-4,9H,2,5-8H2,1H3
InChIKeyZBATYOVNHWQABJ-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.20
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one

1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one (PubChem CID 114508711) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
PubChem CID114508711
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Cl)s2)CCC1=O
InChIInChI=1S/C12H16ClNOS/c1-2-9-7-14(6-5-11(9)15)8-10-3-4-12(13)16-10/h3-4,9H,2,5-8H2,1H3
InChIKeyZBATYOVNHWQABJ-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
1-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917354
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpiperazine
CID 63861880
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 24734174
N-[[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 62581145
1-[(3-bromophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508762
1-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923162
3-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]piperidine
CID 80679761
2-(bromomethyl)-4-[(5-chlorothiophen-2-yl)methyl]morpholine
CID 81213537

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one (CID 114508711) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one is CCC1CN(Cc2ccc(Cl)s2)CCC1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one?
The InChIKey is ZBATYOVNHWQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-2-9-7-14(6-5-11(9)15)8-10-3-4-12(13)16-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one has a molecular weight of 257.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114508711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).