5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole

C20H24N2O — CID 16727571

IUPAC5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccn3)nc2c1
InChIInChI=1S/C20H24N2O/c1-19(2,3)13-11-14(20(4,5)6)17-16(12-13)22-18(23-17)15-9-7-8-10-21-15/h7-12H,1-6H3
InChIKeyKJLBJFRWUVEMNY-UHFFFAOYSA-N
MW308.43 g/mol
LogP5.48
Rot. Bonds1

About 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole

5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole (PubChem CID 16727571) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole
PubChem CID16727571
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccn3)nc2c1
InChIInChI=1S/C20H24N2O/c1-19(2,3)13-11-14(20(4,5)6)17-16(12-13)22-18(23-17)15-9-7-8-10-21-15/h7-12H,1-6H3
InChIKeyKJLBJFRWUVEMNY-UHFFFAOYSA-N
XLogP5.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
2-(3-Pyridyl)benzoxazole
CID 16803
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-(benzyloxy)phenyl)propane
CID 16735159
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040
US11572366, Example 11
CID 129138000
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-3-(4-phenoxyphenyl)propane
CID 16735161
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(4-methoxyphenyl)heptane
CID 16735383
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(3-methoxyphenyl)heptane
CID 16736437
1-Oxo-1-[5-(2-pyridyl)oxazol-2-yl]-7-(2-methoxyphenyl)heptane
CID 16736927
N-{3-[2-(4-Phenyl-butyl)-benzooxazol-7-yl]-propyl}-propionamide
CID 10361427
2-Phenyl-5-methylbenzoxazole
CID 81919

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole (CID 16727571) is 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccccn3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole?
The InChIKey is KJLBJFRWUVEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-19(2,3)13-11-14(20(4,5)6)17-16(12-13)22-18(23-17)15-9-7-8-10-21-15/h7-12H,1-6H3.
What are the key properties of 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole?
5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole has a molecular weight of 308.43 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-pyridin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 16727571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).