[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate

C17H15N3O4S — CID 46856730

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate
SMILESCOc1ccc(-c2noc(COC(=O)CSc3ccncc3)n2)cc1
InChIInChI=1S/C17H15N3O4S/c1-22-13-4-2-12(3-5-13)17-19-15(24-20-17)10-23-16(21)11-25-14-6-8-18-9-7-14/h2-9H,10-11H2,1H3
InChIKeyXKMLSYAOJFKGRY-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.98
Rot. Bonds7

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate (PubChem CID 46856730) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate
PubChem CID46856730
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate
SMILESCOc1ccc(-c2noc(COC(=O)CSc3ccncc3)n2)cc1
InChIInChI=1S/C17H15N3O4S/c1-22-13-4-2-12(3-5-13)17-19-15(24-20-17)10-23-16(21)11-25-14-6-8-18-9-7-14/h2-9H,10-11H2,1H3
InChIKeyXKMLSYAOJFKGRY-UHFFFAOYSA-N
XLogP2.98
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8551423
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8925308
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 34740429
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenyl)acetate
CID 39803357
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 8534566
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 29364003
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-quinolin-2-ylpropanoate
CID 31648017
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-chlorophenoxy)acetate
CID 40755686

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate (CID 46856730) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate is COc1ccc(-c2noc(COC(=O)CSc3ccncc3)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate?
The InChIKey is XKMLSYAOJFKGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-22-13-4-2-12(3-5-13)17-19-15(24-20-17)10-23-16(21)11-25-14-6-8-18-9-7-14/h2-9H,10-11H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate has a molecular weight of 357.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-pyridin-4-ylsulfanylacetate is sourced from PubChem (CID 46856730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).