5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

C19H20N2O3S — CID 60531583

IUPAC5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(CS(=O)(=O)Cc2nc(-c3cccc(C)c3)no2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-5-4-6-17(10-13)19-20-18(24-21-19)12-25(22,23)11-16-8-14(2)7-15(3)9-16/h4-10H,11-12H2,1-3H3
InChIKeyAAZCRWZSSGNCPY-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.78
Rot. Bonds5

About 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole

5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 60531583) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID60531583
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(CS(=O)(=O)Cc2nc(-c3cccc(C)c3)no2)c1
InChIInChI=1S/C19H20N2O3S/c1-13-5-4-6-17(10-13)19-20-18(24-21-19)12-25(22,23)11-16-8-14(2)7-15(3)9-16/h4-10H,11-12H2,1-3H3
InChIKeyAAZCRWZSSGNCPY-UHFFFAOYSA-N
XLogP3.78
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
5-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531081
3-(3-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47035268
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
2,4-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322827
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-(3-methylphenyl)-5-[5-[(2-methylphenyl)methylsulfonylmethyl]furan-2-yl]-1,2,4-oxadiazole
CID 53077146
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345084

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 60531583) is 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is Cc1cc(C)cc(CS(=O)(=O)Cc2nc(-c3cccc(C)c3)no2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is AAZCRWZSSGNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-5-4-6-17(10-13)19-20-18(24-21-19)12-25(22,23)11-16-8-14(2)7-15(3)9-16/h4-10H,11-12H2,1-3H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 356.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 60531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).