3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

C17H16N2O4S — CID 78803769

IUPAC3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H16N2O4S/c1-12-3-5-13(6-4-12)17-18-16(23-19-17)11-22-14-7-9-15(10-8-14)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyFWFMQRJUTHDQOZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.03
Rot. Bonds5

About 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 78803769) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID78803769
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C17H16N2O4S/c1-12-3-5-13(6-4-12)17-18-16(23-19-17)11-22-14-7-9-15(10-8-14)24(2,20)21/h3-10H,11H2,1-2H3
InChIKeyFWFMQRJUTHDQOZ-UHFFFAOYSA-N
XLogP3.03
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzenesulfonyl chloride
CID 82916377
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 47023809
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327
5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole
CID 1252381
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (CID 78803769) is 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(COc3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is FWFMQRJUTHDQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-3-5-13(6-4-12)17-18-16(23-19-17)11-22-14-7-9-15(10-8-14)24(2,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 344.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).