1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one

C12H11N3O2S — CID 168709965

IUPAC1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(-c2nnco2)cc1
InChIInChI=1S/C12H11N3O2S/c16-11-5-10(18)6-15(11)9-3-1-8(2-4-9)12-14-13-7-17-12/h1-4,7,10,18H,5-6H2
InChIKeyOJDBZXDIHOAPNL-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.77
Rot. Bonds2

About 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one

1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709965) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709965
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(-c2nnco2)cc1
InChIInChI=1S/C12H11N3O2S/c16-11-5-10(18)6-15(11)9-3-1-8(2-4-9)12-14-13-7-17-12/h1-4,7,10,18H,5-6H2
InChIKeyOJDBZXDIHOAPNL-UHFFFAOYSA-N
XLogP1.77
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710808
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 168710005
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
4-[4-(1,3,4-oxadiazol-2-yl)phenyl]cyclohexan-1-one
CID 142618684

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168709965) is 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1ccc(-c2nnco2)cc1.
What is the InChIKey of 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is OJDBZXDIHOAPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-11-5-10(18)6-15(11)9-3-1-8(2-4-9)12-14-13-7-17-12/h1-4,7,10,18H,5-6H2.
What are the key properties of 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 261.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).