2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine

C22H23FN4O — CID 59457808

IUPAC2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine
SMILESCC(C)(C)CNc1cc(-c2c(-c3ccc(F)cc3)nc3occn23)ccc1N
InChIInChI=1S/C22H23FN4O/c1-22(2,3)13-25-18-12-15(6-9-17(18)24)20-19(14-4-7-16(23)8-5-14)26-21-27(20)10-11-28-21/h4-12,25H,13,24H2,1-3H3
InChIKeyIOGLPGNHAFOECJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.44
Rot. Bonds4

About 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine

2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine (PubChem CID 59457808) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine
PubChem CID59457808
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine
SMILESCC(C)(C)CNc1cc(-c2c(-c3ccc(F)cc3)nc3occn23)ccc1N
InChIInChI=1S/C22H23FN4O/c1-22(2,3)13-25-18-12-15(6-9-17(18)24)20-19(14-4-7-16(23)8-5-14)26-21-27(20)10-11-28-21/h4-12,25H,13,24H2,1-3H3
InChIKeyIOGLPGNHAFOECJ-UHFFFAOYSA-N
XLogP5.44
TPSA68.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine?
The IUPAC name of 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine (CID 59457808) is 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine is CC(C)(C)CNc1cc(-c2c(-c3ccc(F)cc3)nc3occn23)ccc1N.
What is the InChIKey of 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine?
The InChIKey is IOGLPGNHAFOECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-22(2,3)13-25-18-12-15(6-9-17(18)24)20-19(14-4-7-16(23)8-5-14)26-21-27(20)10-11-28-21/h4-12,25H,13,24H2,1-3H3.
What are the key properties of 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine?
2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine has a molecular weight of 378.45 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,2-dimethylpropyl)-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]benzene-1,2-diamine is sourced from PubChem (CID 59457808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).