[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C14H15F2N3O3S — CID 55521984

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2cccnc2SC(F)F)n1
InChIInChI=1S/C14H15F2N3O3S/c1-8(2)6-10-18-11(22-19-10)7-21-13(20)9-4-3-5-17-12(9)23-14(15)16/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGSNHGVXXNKHNTA-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.33
Rot. Bonds7

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55521984) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55521984
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2cccnc2SC(F)F)n1
InChIInChI=1S/C14H15F2N3O3S/c1-8(2)6-10-18-11(22-19-10)7-21-13(20)9-4-3-5-17-12(9)23-14(15)16/h3-5,8,14H,6-7H2,1-2H3
InChIKeyGSNHGVXXNKHNTA-UHFFFAOYSA-N
XLogP3.33
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55521984) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC(C)Cc1noc(COC(=O)c2cccnc2SC(F)F)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is GSNHGVXXNKHNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-8(2)6-10-18-11(22-19-10)7-21-13(20)9-4-3-5-17-12(9)23-14(15)16/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55521984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).