2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole

C15H11F2N3O3S — CID 177372191

IUPAC2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole
SMILESO=S(Cc1cccnc1)c1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C15H11F2N3O3S/c16-14(17)22-12-5-3-11(4-6-12)13-19-20-15(23-13)24(21)9-10-2-1-7-18-8-10/h1-8,14H,9H2
InChIKeyMXUTXVPUVMWLOG-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole

2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole (PubChem CID 177372191) has the molecular formula C15H11F2N3O3S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole
PubChem CID177372191
Molecular FormulaC15H11F2N3O3S
Molecular Weight351.33 g/mol
Exact Mass351.05
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole
SMILESO=S(Cc1cccnc1)c1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C15H11F2N3O3S/c16-14(17)22-12-5-3-11(4-6-12)13-19-20-15(23-13)24(21)9-10-2-1-7-18-8-10/h1-8,14H,9H2
InChIKeyMXUTXVPUVMWLOG-UHFFFAOYSA-N
XLogP3.04
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-[(Phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 2746462
Isonicotinic acid N'-{2-[5-(4-hydroxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-hydrazide
CID 135693225
4-[5-(4-Ethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647166
4-[5-(4-Isobutoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647974
2-[[4-(4-Methoxyphenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212403
2-[(4-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 76321807
2-[6-(2,2,2-Trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 2746465
4-[5-(4-Propoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647581
3-[5-(3-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 647696
3-[5-(3,5-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 650688
4-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-pyridine
CID 655290
2-(4-Fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859938

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole (CID 177372191) is 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole is O=S(Cc1cccnc1)c1nnc(-c2ccc(OC(F)F)cc2)o1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole?
The InChIKey is MXUTXVPUVMWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3S/c16-14(17)22-12-5-3-11(4-6-12)13-19-20-15(23-13)24(21)9-10-2-1-7-18-8-10/h1-8,14H,9H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole has a molecular weight of 351.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-(pyridin-3-ylmethylsulfinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 177372191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).