1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C15H20N2OS — CID 168709485

IUPAC1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H20N2OS/c18-15-9-14(19)11-17(15)10-12-3-5-13(6-4-12)16-7-1-2-8-16/h3-6,14,19H,1-2,7-11H2
InChIKeyVAHSHURHXACVFY-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.32
Rot. Bonds3

About 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709485) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709485
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1Cc1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H20N2OS/c18-15-9-14(19)11-17(15)10-12-3-5-13(6-4-12)16-7-1-2-8-16/h3-6,14,19H,1-2,7-11H2
InChIKeyVAHSHURHXACVFY-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168688729
1-[(4-tert-butylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708017
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
[5-oxo-1-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676592
1-[(6-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709493
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
(3S)-1-[(4-methylphenyl)methyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7409309
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[[4-(3,4-difluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292884
4-[4-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]phenoxy]benzamide
CID 22292875
1-[(4-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714996
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549

Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168709485) is 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1Cc1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is VAHSHURHXACVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15-9-14(19)11-17(15)10-12-3-5-13(6-4-12)16-7-1-2-8-16/h3-6,14,19H,1-2,7-11H2.
What are the key properties of 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 276.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrrolidin-1-ylphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).