2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C18H16N4O2S — CID 9487605

IUPAC2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2noc(CSc3nc(C)cc(C)c3C#N)n2)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-8-12(2)20-18(15(11)9-19)25-10-16-21-17(22-24-16)13-4-6-14(23-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyKWYZWQSEGZHVKI-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.92
Rot. Bonds5

About 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 9487605) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID9487605
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2noc(CSc3nc(C)cc(C)c3C#N)n2)cc1
InChIInChI=1S/C18H16N4O2S/c1-11-8-12(2)20-18(15(11)9-19)25-10-16-21-17(22-24-16)13-4-6-14(23-3)7-5-13/h4-8H,10H2,1-3H3
InChIKeyKWYZWQSEGZHVKI-UHFFFAOYSA-N
XLogP3.92
TPSA84.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55510263
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-ol
CID 103705556
3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137309495
2-[(2-ethylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 2810516
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
2-(furan-2-ylmethylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
CID 60658664
5-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 18291133

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 9487605) is 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(-c2noc(CSc3nc(C)cc(C)c3C#N)n2)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is KWYZWQSEGZHVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-8-12(2)20-18(15(11)9-19)25-10-16-21-17(22-24-16)13-4-6-14(23-3)7-5-13/h4-8H,10H2,1-3H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 9487605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).