3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C19H18F2N2O3S — CID 60517006

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3ccc(C)c(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O3S/c1-11-4-6-14(8-12(11)2)27-10-17-22-18(23-26-17)13-5-7-15(25-19(20)21)16(9-13)24-3/h4-9,19H,10H2,1-3H3
InChIKeyJTMLMBXFQPIDFR-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.26
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 60517006) has the molecular formula C19H18F2N2O3S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID60517006
Molecular FormulaC19H18F2N2O3S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3ccc(C)c(C)c3)n2)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O3S/c1-11-4-6-14(8-12(11)2)27-10-17-22-18(23-26-17)13-5-7-15(25-19(20)21)16(9-13)24-3/h4-9,19H,10H2,1-3H3
InChIKeyJTMLMBXFQPIDFR-UHFFFAOYSA-N
XLogP5.26
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46518658
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810781
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55866517
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810614
2-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 46543167
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 112802176

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 60517006) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is COc1cc(-c2noc(CSc3ccc(C)c(C)c3)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is JTMLMBXFQPIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3S/c1-11-4-6-14(8-12(11)2)27-10-17-22-18(23-26-17)13-5-7-15(25-19(20)21)16(9-13)24-3/h4-9,19H,10H2,1-3H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 392.43 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60517006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).