5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole

C15H18N2O4S — CID 53498142

IUPAC5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CS(=O)(=O)CC3CCCO3)no2)c1
InChIInChI=1S/C15H18N2O4S/c1-11-4-2-5-12(8-11)15-16-14(17-21-15)10-22(18,19)9-13-6-3-7-20-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3
InChIKeyZVDOSSRFHBAKEC-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.14
Rot. Bonds5

About 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole

5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 53498142) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID53498142
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc(CS(=O)(=O)CC3CCCO3)no2)c1
InChIInChI=1S/C15H18N2O4S/c1-11-4-2-5-12(8-11)15-16-14(17-21-15)10-22(18,19)9-13-6-3-7-20-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3
InChIKeyZVDOSSRFHBAKEC-UHFFFAOYSA-N
XLogP2.14
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfonylmethyl]-1,2,4-oxadiazole
CID 97063724
N-tert-butyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 166201246
3-methyl-N-[2-(oxolan-2-ylmethylsulfonyl)ethyl]aniline
CID 106513613
2-methyl-5-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43103130
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
(3S,4R)-1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 79420529
4-cyclohexyl-N-methyl-N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53055927
3-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 53130697
2-[cyclobutyl-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]amino]ethanol
CID 102677089
1-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-one
CID 71823766
N,3-dimethyl-N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53055948
4-[[4-(3-methylphenyl)phenyl]sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92882397

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole (CID 53498142) is 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc(CS(=O)(=O)CC3CCCO3)no2)c1.
What is the InChIKey of 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is ZVDOSSRFHBAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-11-4-2-5-12(8-11)15-16-14(17-21-15)10-22(18,19)9-13-6-3-7-20-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3.
What are the key properties of 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole?
5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 322.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3-(oxolan-2-ylmethylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53498142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).