2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one

C15H15N3O5S — CID 167929850

IUPAC2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCS(=O)(=O)c1ccc(-c2noc(C3CC4(COC(=O)N4)C3)n2)cc1
InChIInChI=1S/C15H15N3O5S/c1-24(20,21)11-4-2-9(3-5-11)12-16-13(23-18-12)10-6-15(7-10)8-22-14(19)17-15/h2-5,10H,6-8H2,1H3,(H,17,19)
InChIKeyHMMQQGGSAXORMM-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.50
Rot. Bonds3

About 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 167929850) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID167929850
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCS(=O)(=O)c1ccc(-c2noc(C3CC4(COC(=O)N4)C3)n2)cc1
InChIInChI=1S/C15H15N3O5S/c1-24(20,21)11-4-2-9(3-5-11)12-16-13(23-18-12)10-6-15(7-10)8-22-14(19)17-15/h2-5,10H,6-8H2,1H3,(H,17,19)
InChIKeyHMMQQGGSAXORMM-UHFFFAOYSA-N
XLogP1.50
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylsulfonylphenyl)-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120841276
5-(5-azaspiro[2.4]heptan-2-yl)-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120841267
3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
CID 128744634
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
5-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1,2,4-oxadiazole
CID 24731548
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
(3S)-4-cyclopentyl-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 100660221
3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 650498
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
3-(4-tert-butylphenyl)-5-(1-methylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 99964220
1-ethyl-5-(3-methylphenyl)-4-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 146138285

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 167929850) is 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one is CS(=O)(=O)c1ccc(-c2noc(C3CC4(COC(=O)N4)C3)n2)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is HMMQQGGSAXORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-24(20,21)11-4-2-9(3-5-11)12-16-13(23-18-12)10-6-15(7-10)8-22-14(19)17-15/h2-5,10H,6-8H2,1H3,(H,17,19).
What are the key properties of 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 349.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 167929850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).