4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C13H13N3O2S — CID 113365698

IUPAC4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1cnc(-c2noc(C3CSCC3=O)n2)c(C)c1
InChIInChI=1S/C13H13N3O2S/c1-7-3-8(2)11(14-4-7)12-15-13(18-16-12)9-5-19-6-10(9)17/h3-4,9H,5-6H2,1-2H3
InChIKeyHZGCQLJWUNEXRB-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.15
Rot. Bonds2

About 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 113365698) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID113365698
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1cnc(-c2noc(C3CSCC3=O)n2)c(C)c1
InChIInChI=1S/C13H13N3O2S/c1-7-3-8(2)11(14-4-7)12-15-13(18-16-12)9-5-19-6-10(9)17/h3-4,9H,5-6H2,1-2H3
InChIKeyHZGCQLJWUNEXRB-UHFFFAOYSA-N
XLogP2.15
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
3-(3,5-dimethyl-2-pyridinyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 113365456
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200941
4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201124
3-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-ol
CID 106474212
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 113365698) is 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is Cc1cnc(-c2noc(C3CSCC3=O)n2)c(C)c1.
What is the InChIKey of 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is HZGCQLJWUNEXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-3-8(2)11(14-4-7)12-15-13(18-16-12)9-5-19-6-10(9)17/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 275.33 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 113365698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).