5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H15F3N2O3S — CID 25256657

IUPAC5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C
InChIInChI=1S/C21H15F3N2O3S/c1-12-10-30-11-16(12)14-8-7-13(9-18(14)27-2)20-25-19(26-29-20)15-5-3-4-6-17(15)28-21(22,23)24/h3-11H,1-2H3
InChIKeyWOEBZTDZPLPCCA-UHFFFAOYSA-N
MW432.42 g/mol
LogP6.35
Rot. Bonds5

About 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256657) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256657
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C
InChIInChI=1S/C21H15F3N2O3S/c1-12-10-30-11-16(12)14-8-7-13(9-18(14)27-2)20-25-19(26-29-20)15-5-3-4-6-17(15)28-21(22,23)24/h3-11H,1-2H3
InChIKeyWOEBZTDZPLPCCA-UHFFFAOYSA-N
XLogP6.35
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 59606535
5-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 159570141
5-[4-(2,4-dimethoxyphenyl)-3-methylphenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(2-methoxyphenyl)-3-methylphenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 157069040
5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25256391
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-chloro-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 54883856
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
methyl 3-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 25255773
N,N-dimethyl-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]furan-2-sulfonamide
CID 166213354

Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256657) is 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is COc1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1-c1cscc1C.
What is the InChIKey of 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is WOEBZTDZPLPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c1-12-10-30-11-16(12)14-8-7-13(9-18(14)27-2)20-25-19(26-29-20)15-5-3-4-6-17(15)28-21(22,23)24/h3-11H,1-2H3.
What are the key properties of 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 432.42 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(4-methylthiophen-3-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).