1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C17H13F2N3O3S — CID 18196951

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13F2N3O3S/c1-10(13-21-22-14(25-13)11-6-3-2-4-7-11)24-16(23)12-8-5-9-20-15(12)26-17(18)19/h2-10,17H,1H3
InChIKeySHNWLKTUUWSDIF-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.36
Rot. Bonds6

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 18196951) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID18196951
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1SC(F)F)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H13F2N3O3S/c1-10(13-21-22-14(25-13)11-6-3-2-4-7-11)24-16(23)12-8-5-9-20-15(12)26-17(18)19/h2-10,17H,1H3
InChIKeySHNWLKTUUWSDIF-UHFFFAOYSA-N
XLogP4.36
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 18196951) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(OC(=O)c1cccnc1SC(F)F)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is SHNWLKTUUWSDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c1-10(13-21-22-14(25-13)11-6-3-2-4-7-11)24-16(23)12-8-5-9-20-15(12)26-17(18)19/h2-10,17H,1H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 377.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 18196951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).