(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

C16H13N3O3S — CID 8765691

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H13N3O3S/c1-23-15-12(8-5-9-17-15)16(20)21-10-13-18-14(19-22-13)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyFPPWGLAJQHEOAN-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.21
Rot. Bonds5

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765691) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765691
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCc1nc(-c2ccccc2)no1
InChIInChI=1S/C16H13N3O3S/c1-23-15-12(8-5-9-17-15)16(20)21-10-13-18-14(19-22-13)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyFPPWGLAJQHEOAN-UHFFFAOYSA-N
XLogP3.21
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063484
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 4781705
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate (CID 8765691) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCc1nc(-c2ccccc2)no1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is FPPWGLAJQHEOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-23-15-12(8-5-9-17-15)16(20)21-10-13-18-14(19-22-13)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 327.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).