4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one

C16H19N3O2S — CID 72930046

IUPAC4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCSCc1noc(CN2CC(Cc3ccccc3)CC2=O)n1
InChIInChI=1S/C16H19N3O2S/c1-22-11-14-17-15(21-18-14)10-19-9-13(8-16(19)20)7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyPKSPKJJSUSPGRY-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.52
Rot. Bonds6

About 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one

4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 72930046) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID72930046
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
SMILESCSCc1noc(CN2CC(Cc3ccccc3)CC2=O)n1
InChIInChI=1S/C16H19N3O2S/c1-22-11-14-17-15(21-18-14)10-19-9-13(8-16(19)20)7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyPKSPKJJSUSPGRY-UHFFFAOYSA-N
XLogP2.52
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 72858582
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
4-benzyl-1-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 72904242
4-(aminomethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-one
CID 82508028
(4R)-4-benzyl-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidin-2-one
CID 97275982
(5R)-5-methyl-1-(4-methylphenyl)-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 97120646
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
2-[(4S)-4-benzyl-2-oxopyrrolidin-1-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
CID 97280098
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one (CID 72930046) is 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one is CSCc1noc(CN2CC(Cc3ccccc3)CC2=O)n1.
What is the InChIKey of 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is PKSPKJJSUSPGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-22-11-14-17-15(21-18-14)10-19-9-13(8-16(19)20)7-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one?
4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 317.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 72930046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).