5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole

C18H19N3O2 — CID 1085872

IUPAC5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)14-6-8-15(9-7-14)22-12-16-20-17(21-23-16)13-5-4-10-19-11-13/h4-11H,12H2,1-3H3
InChIKeyRZMNFYCKMIHLOI-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.01
Rot. Bonds4

About 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 1085872) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
PubChem CID1085872
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)14-6-8-15(9-7-14)22-12-16-20-17(21-23-16)13-5-4-10-19-11-13/h4-11H,12H2,1-3H3
InChIKeyRZMNFYCKMIHLOI-UHFFFAOYSA-N
XLogP4.01
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 845224
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 29429185
(2R)-1-phenoxy-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 95147172
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine;dihydrochloride
CID 54592854
methyl 2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474655
N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
CID 60708436
2-(4-tert-butylphenoxy)-1-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]ethanone
CID 46956749
N-[2-(4-tert-butylphenoxy)ethyl]-5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carboxamide
CID 166193213
2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetamide
CID 173127874
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-methylphenoxy)acetate
CID 29433226
1,1,1-trifluoro-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 55200862

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 1085872) is 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is CC(C)(C)c1ccc(OCc2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
The InChIKey is RZMNFYCKMIHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)14-6-8-15(9-7-14)22-12-16-20-17(21-23-16)13-5-4-10-19-11-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole?
5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 309.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 1085872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).