1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C16H22N2OS — CID 168672180

IUPAC1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc(N2CCCCC2)c1
InChIInChI=1S/C16H22N2OS/c19-16-9-13(12-20)11-18(16)15-6-4-5-14(10-15)17-7-2-1-3-8-17/h4-6,10,13,20H,1-3,7-9,11-12H2
InChIKeyGHDULLWMOQPGSC-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.96
Rot. Bonds3

About 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672180) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672180
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cccc(N2CCCCC2)c1
InChIInChI=1S/C16H22N2OS/c19-16-9-13(12-20)11-18(16)15-6-4-5-14(10-15)17-7-2-1-3-8-17/h4-6,10,13,20H,1-3,7-9,11-12H2
InChIKeyGHDULLWMOQPGSC-UHFFFAOYSA-N
XLogP2.96
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.96
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

4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168509498
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
5-oxo-1-(3-piperidin-1-ylphenyl)pyrrolidine-3-sulfonamide
CID 168719420
1-[3-(morpholin-4-ylmethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672143
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
4-(chloromethyl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168509492
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
1-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671536
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672180) is 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cccc(N2CCCCC2)c1.
What is the InChIKey of 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is GHDULLWMOQPGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16-9-13(12-20)11-18(16)15-6-4-5-14(10-15)17-7-2-1-3-8-17/h4-6,10,13,20H,1-3,7-9,11-12H2.
What are the key properties of 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 290.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).