5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole

C22H20FN5O — CID 59457832

IUPAC5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole
SMILESCC(C)(C)Cn1nnc2ccc(-c3c(-c4ccc(F)cc4)nc4occn34)cc21
InChIInChI=1S/C22H20FN5O/c1-22(2,3)13-28-18-12-15(6-9-17(18)25-26-28)20-19(14-4-7-16(23)8-5-14)24-21-27(20)10-11-29-21/h4-12H,13H2,1-3H3
InChIKeyQGXWHKXHQADHRH-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.19
Rot. Bonds3

About 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole

5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole (PubChem CID 59457832) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole
PubChem CID59457832
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole
SMILESCC(C)(C)Cn1nnc2ccc(-c3c(-c4ccc(F)cc4)nc4occn34)cc21
InChIInChI=1S/C22H20FN5O/c1-22(2,3)13-28-18-12-15(6-9-17(18)25-26-28)20-19(14-4-7-16(23)8-5-14)24-21-27(20)10-11-29-21/h4-12H,13H2,1-3H3
InChIKeyQGXWHKXHQADHRH-UHFFFAOYSA-N
XLogP5.19
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole (CID 59457832) is 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole is CC(C)(C)Cn1nnc2ccc(-c3c(-c4ccc(F)cc4)nc4occn34)cc21.
What is the InChIKey of 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole?
The InChIKey is QGXWHKXHQADHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-22(2,3)13-28-18-12-15(6-9-17(18)25-26-28)20-19(14-4-7-16(23)8-5-14)24-21-27(20)10-11-29-21/h4-12H,13H2,1-3H3.
What are the key properties of 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole?
5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole has a molecular weight of 389.43 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-dimethylpropyl)benzotriazol-5-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 59457832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).