3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole

C21H22N4O — CID 152688549

IUPAC3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-21(2,3)17-10-8-15(9-11-17)19-24-20(26-25-19)16-6-4-14(5-7-16)18-22-12-13-23-18/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyZPCDDQMEBRVGLE-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.05
Rot. Bonds3

About 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 152688549) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
PubChem CID152688549
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-21(2,3)17-10-8-15(9-11-17)19-24-20(26-25-19)16-6-4-14(5-7-16)18-22-12-13-23-18/h4-11H,12-13H2,1-3H3,(H,22,23)
InChIKeyZPCDDQMEBRVGLE-UHFFFAOYSA-N
XLogP4.05
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole (CID 152688549) is 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole is CC(C)(C)c1ccc(-c2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is ZPCDDQMEBRVGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-21(2,3)17-10-8-15(9-11-17)19-24-20(26-25-19)16-6-4-14(5-7-16)18-22-12-13-23-18/h4-11H,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 346.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 152688549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).