3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole

C22H25N3O — CID 130369740

IUPAC3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole
SMILESCC(C)(C)c1onc2ccc(CC(C)(C)n3cc4ccccc4n3)cc12
InChIInChI=1S/C22H25N3O/c1-21(2,3)20-17-12-15(10-11-19(17)24-26-20)13-22(4,5)25-14-16-8-6-7-9-18(16)23-25/h6-12,14H,13H2,1-5H3
InChIKeyLDEOZEBKIGVLAF-UHFFFAOYSA-N
MW347.46 g/mol
LogP5.45
Rot. Bonds3

About 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole

3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole (PubChem CID 130369740) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole.

Molecular Properties

Compound Name3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole
PubChem CID130369740
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole
SMILESCC(C)(C)c1onc2ccc(CC(C)(C)n3cc4ccccc4n3)cc12
InChIInChI=1S/C22H25N3O/c1-21(2,3)20-17-12-15(10-11-19(17)24-26-20)13-22(4,5)25-14-16-8-6-7-9-18(16)23-25/h6-12,14H,13H2,1-5H3
InChIKeyLDEOZEBKIGVLAF-UHFFFAOYSA-N
XLogP5.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole?
The IUPAC name of 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole (CID 130369740) is 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole.
What is the SMILES notation for 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole?
The canonical SMILES for 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole is CC(C)(C)c1onc2ccc(CC(C)(C)n3cc4ccccc4n3)cc12.
What is the InChIKey of 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole?
The InChIKey is LDEOZEBKIGVLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-21(2,3)20-17-12-15(10-11-19(17)24-26-20)13-22(4,5)25-14-16-8-6-7-9-18(16)23-25/h6-12,14H,13H2,1-5H3.
What are the key properties of 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole?
3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole has a molecular weight of 347.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2-indazol-2-yl-2-methylpropyl)-2,1-benzoxazole is sourced from PubChem (CID 130369740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).