1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one

C15H20N2OS — CID 168707846

IUPAC1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2OS/c18-15-8-14(19)11-17(15)13-6-7-16(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2
InChIKeyANJQIKXDBQUSTE-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.79
Rot. Bonds3

About 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one

1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168707846) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168707846
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2OS/c18-15-8-14(19)11-17(15)13-6-7-16(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2
InChIKeyANJQIKXDBQUSTE-UHFFFAOYSA-N
XLogP1.79
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-benzylpyrrolidin-3-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168661797
4-amino-1-(1-benzylpiperidin-3-yl)pyrrolidin-2-one
CID 64590686
1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712027
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
CID 168503517
1-[(3R)-1-benzylpiperidin-3-yl]-4-ethenylpyrrolidin-2-one
CID 168683832
[1-[(3R)-1-benzylpiperidin-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680507
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
N-benzyl-1-(1-benzylpiperidin-4-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46110134
1-(1-benzylpyrrolidin-3-yl)-1,2,4-triazol-3-amine
CID 130775574
1-(1-benzylpiperidin-3-yl)imidazolidin-2-one
CID 78980069
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one (CID 168707846) is 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is ANJQIKXDBQUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15-8-14(19)11-17(15)13-6-7-16(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,19H,6-11H2.
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one?
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 276.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168707846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).