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

C18H18BrN3O2 — CID 2203505

IUPAC5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIInChI=1S/C18H18BrN3O2/c1-18(2,3)12-7-8-15(13(19)10-12)23-11-16-21-17(22-24-16)14-6-4-5-9-20-14/h4-10H,11H2,1-3H3
InChIKeyQFEUCLCZWJRKAG-UHFFFAOYSA-N
MW388.27 g/mol
LogP4.77
Rot. Bonds4

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

5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole (PubChem CID 2203505) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
PubChem CID2203505
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIInChI=1S/C18H18BrN3O2/c1-18(2,3)12-7-8-15(13(19)10-12)23-11-16-21-17(22-24-16)14-6-4-5-9-20-14/h4-10H,11H2,1-3H3
InChIKeyQFEUCLCZWJRKAG-UHFFFAOYSA-N
XLogP4.77
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole (CID 2203505) is 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole is CC(C)(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
The InChIKey is QFEUCLCZWJRKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-18(2,3)12-7-8-15(13(19)10-12)23-11-16-21-17(22-24-16)14-6-4-5-9-20-14/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole?
5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole has a molecular weight of 388.27 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-tert-butylphenoxy)methyl]-3-pyridin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 2203505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).