(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate

C16H11F2N3O3S — CID 30259115

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2N3O3S/c17-16(18)25-12-5-3-10(4-6-12)15(22)23-9-13-20-14(21-24-13)11-2-1-7-19-8-11/h1-8,16H,9H2
InChIKeyXTJMRJUGPQLVCR-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.80
Rot. Bonds6

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate (PubChem CID 30259115) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate
PubChem CID30259115
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate
SMILESO=C(OCc1nc(-c2cccnc2)no1)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H11F2N3O3S/c17-16(18)25-12-5-3-10(4-6-12)15(22)23-9-13-20-14(21-24-13)11-2-1-7-19-8-11/h1-8,16H,9H2
InChIKeyXTJMRJUGPQLVCR-UHFFFAOYSA-N
XLogP3.80
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55494808
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55499088
1,1-difluoro-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 55203346
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995845
2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 173127874
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55491693
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 29470170
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-5-sulfamoylbenzoate
CID 55492427
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate (CID 30259115) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate is O=C(OCc1nc(-c2cccnc2)no1)c1ccc(SC(F)F)cc1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is XTJMRJUGPQLVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-16(18)25-12-5-3-10(4-6-12)15(22)23-9-13-20-14(21-24-13)11-2-1-7-19-8-11/h1-8,16H,9H2.
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 363.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 30259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).