1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H22N2OS — CID 168669798

IUPAC1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCN1CCC(N2CC(CS)CC2=O)CC1
InChIInChI=1S/C12H22N2OS/c1-2-13-5-3-11(4-6-13)14-8-10(9-16)7-12(14)15/h10-11,16H,2-9H2,1H3
InChIKeyOEVJDCCUJABGNF-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.25
Rot. Bonds3

About 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669798) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669798
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCCN1CCC(N2CC(CS)CC2=O)CC1
InChIInChI=1S/C12H22N2OS/c1-2-13-5-3-11(4-6-13)14-8-10(9-16)7-12(14)15/h10-11,16H,2-9H2,1H3
InChIKeyOEVJDCCUJABGNF-UHFFFAOYSA-N
XLogP1.25
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]butan-1-one
CID 806927
N-methyl-N-propan-2-yl-1-(2-sulfanylacetyl)piperidine-4-carboxamide
CID 145998237
[5-Oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675164
[5-Oxo-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675276
[1-(1-Ethylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675307
[1-(1-Methylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675461
1-(4-Methyl-4-pyrrolidin-1-ylpiperidin-1-yl)-3-sulfanylpropan-1-one
CID 177681301
1-[4-(2,2-Dimethylpyrrolidin-1-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177681511
(3R,5R)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
CID 22856938
(3R,5S)-1-propan-2-yl-3,5-bis(sulfanylmethyl)pyrrolidin-2-one
CID 22856959
(1-Propan-2-ylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 57815155
1-[1-(2-Methylpropyl)piperidin-4-yl]pyrrolidin-2-one
CID 59848756

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669798) is 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is CCN1CCC(N2CC(CS)CC2=O)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is OEVJDCCUJABGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-2-13-5-3-11(4-6-13)14-8-10(9-16)7-12(14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 242.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).