4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one

C16H19N3O2S — CID 119039342

IUPAC4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccc(C)c(SCc2noc(C3CC(=O)N(C)C3)n2)c1
InChIInChI=1S/C16H19N3O2S/c1-10-4-5-11(2)13(6-10)22-9-14-17-16(21-18-14)12-7-15(20)19(3)8-12/h4-6,12H,7-9H2,1-3H3
InChIKeyAQQWDXWVUCBMFK-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.92
Rot. Bonds4

About 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one

4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 119039342) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID119039342
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCc1ccc(C)c(SCc2noc(C3CC(=O)N(C)C3)n2)c1
InChIInChI=1S/C16H19N3O2S/c1-10-4-5-11(2)13(6-10)22-9-14-17-16(21-18-14)12-7-15(20)19(3)8-12/h4-6,12H,7-9H2,1-3H3
InChIKeyAQQWDXWVUCBMFK-UHFFFAOYSA-N
XLogP2.92
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one (CID 119039342) is 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one is Cc1ccc(C)c(SCc2noc(C3CC(=O)N(C)C3)n2)c1.
What is the InChIKey of 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is AQQWDXWVUCBMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-4-5-11(2)13(6-10)22-9-14-17-16(21-18-14)12-7-15(20)19(3)8-12/h4-6,12H,7-9H2,1-3H3.
What are the key properties of 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one?
4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 317.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,5-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 119039342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).