2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole

C14H5F6N3O2S — CID 133370661

IUPAC2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESFc1nc(F)c(F)c(Sc2nnc(-c3ccc(OC(F)F)cc3)o2)c1F
InChIInChI=1S/C14H5F6N3O2S/c15-7-9(8(16)11(18)21-10(7)17)26-14-23-22-12(25-14)5-1-3-6(4-2-5)24-13(19)20/h1-4,13H
InChIKeyCRNLIBNQRBFQAI-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.44
Rot. Bonds5

About 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole

2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole (PubChem CID 133370661) has the molecular formula C14H5F6N3O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole
PubChem CID133370661
Molecular FormulaC14H5F6N3O2S
Molecular Weight393.27 g/mol
Exact Mass393.00
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole
SMILESFc1nc(F)c(F)c(Sc2nnc(-c3ccc(OC(F)F)cc3)o2)c1F
InChIInChI=1S/C14H5F6N3O2S/c15-7-9(8(16)11(18)21-10(7)17)26-14-23-22-12(25-14)5-1-3-6(4-2-5)24-13(19)20/h1-4,13H
InChIKeyCRNLIBNQRBFQAI-UHFFFAOYSA-N
XLogP4.44
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
(2S)-2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 52508655
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
(2S)-1-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7632998
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2668274
2-[1-(2-chlorophenyl)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 112787200
(E)-3-[4-(difluoromethoxy)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]prop-2-enoic acid
CID 6387124
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole (CID 133370661) is 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole is Fc1nc(F)c(F)c(Sc2nnc(-c3ccc(OC(F)F)cc3)o2)c1F.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
The InChIKey is CRNLIBNQRBFQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F6N3O2S/c15-7-9(8(16)11(18)21-10(7)17)26-14-23-22-12(25-14)5-1-3-6(4-2-5)24-13(19)20/h1-4,13H.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole has a molecular weight of 393.27 g/mol, XLogP of 4.44, 5 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-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 133370661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).