2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate

C16H12N3O3S- — CID 8003334

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
SMILESCc1ccc(-c2noc(CSc3ncccc3C(=O)[O-])n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-13(22-19-14)9-23-15-12(16(20)21)3-2-8-17-15/h2-8H,9H2,1H3,(H,20,21)/p-1
InChIKeyZEVHLENXCVVBCS-UHFFFAOYSA-M
MW326.36 g/mol
LogP2.10
Rot. Bonds5

About 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate (PubChem CID 8003334) has the molecular formula C16H12N3O3S- and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
PubChem CID8003334
Molecular FormulaC16H12N3O3S-
Molecular Weight326.36 g/mol
Exact Mass326.06
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate
SMILESCc1ccc(-c2noc(CSc3ncccc3C(=O)[O-])n2)cc1
InChIInChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-13(22-19-14)9-23-15-12(16(20)21)3-2-8-17-15/h2-8H,9H2,1H3,(H,20,21)/p-1
InChIKeyZEVHLENXCVVBCS-UHFFFAOYSA-M
XLogP2.10
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.10
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-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
2-[[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]sulfanyl]acetic acid
CID 97032554
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678763
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 8765691
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 8512032
N-(3-hydroxy-2-pyridinyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18109571
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 50759800
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 2290928

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate (CID 8003334) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate is Cc1ccc(-c2noc(CSc3ncccc3C(=O)[O-])n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is ZEVHLENXCVVBCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N3O3S/c1-10-4-6-11(7-5-10)14-18-13(22-19-14)9-23-15-12(16(20)21)3-2-8-17-15/h2-8H,9H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 326.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 8003334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).