3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

C18H19N3OS — CID 2726203

IUPAC3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3ccccn3)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-18(2,3)14-9-7-13(8-10-14)17-20-15(22-21-17)12-23-16-6-4-5-11-19-16/h4-11H,12H2,1-3H3
InChIKeyWFHLJHXPPLMNFP-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.72
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 2726203) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID2726203
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(CSc3ccccn3)n2)cc1
InChIInChI=1S/C18H19N3OS/c1-18(2,3)14-9-7-13(8-10-14)17-20-15(22-21-17)12-23-16-6-4-5-11-19-16/h4-11H,12H2,1-3H3
InChIKeyWFHLJHXPPLMNFP-UHFFFAOYSA-N
XLogP4.72
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Phenylsulfanylmethyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 894766
3-{5-[(Phenylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 895337
2-(5-{[(4-Methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 974714
5-[(4-Methylphenyl)sulfanylmethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 2219801
3-(5-{[(4-Methylphenyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 974713
3-(5-{1-[(4-Methylphenyl)sulfanyl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2977455
4-(5-{1-[(4-Methylphenyl)sulfanyl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
CID 2978114
5-Methyl-3-[4-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazole
CID 2746073
5-Tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole
CID 2740803
3-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 45865681
3-Benzyl-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 45887305
5-Methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 47014387

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 2726203) is 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(CSc3ccccn3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is WFHLJHXPPLMNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-18(2,3)14-9-7-13(8-10-14)17-20-15(22-21-17)12-23-16-6-4-5-11-19-16/h4-11H,12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 325.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2726203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).