3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C16H13F2N3O3S — CID 46544196

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3ccccn3)n2)ccc1OC(F)F
InChIInChI=1S/C16H13F2N3O3S/c1-22-12-8-10(5-6-11(12)23-16(17)18)15-20-13(24-21-15)9-25-14-4-2-3-7-19-14/h2-8,16H,9H2,1H3
InChIKeyJFWDPTCZZIAFSH-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.03
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 46544196) has the molecular formula C16H13F2N3O3S and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID46544196
Molecular FormulaC16H13F2N3O3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(CSc3ccccn3)n2)ccc1OC(F)F
InChIInChI=1S/C16H13F2N3O3S/c1-22-12-8-10(5-6-11(12)23-16(17)18)15-20-13(24-21-15)9-25-14-4-2-3-7-19-14/h2-8,16H,9H2,1H3
InChIKeyJFWDPTCZZIAFSH-UHFFFAOYSA-N
XLogP4.03
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-(3-methoxyphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 41299285
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46518658
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810614
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-phenylpropan-1-amine
CID 46458812
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
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
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-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 46544196) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is COc1cc(-c2noc(CSc3ccccn3)n2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is JFWDPTCZZIAFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S/c1-22-12-8-10(5-6-11(12)23-16(17)18)15-20-13(24-21-15)9-25-14-4-2-3-7-19-14/h2-8,16H,9H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 365.36 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46544196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).