2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile

C21H18N4O — CID 159339002

IUPAC2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1
InChIInChI=1S/C21H18N4O/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22/h4-11H,1-3H3,(H,23,24)
InChIKeyWNSXTMFYYCVHLY-UHFFFAOYSA-N
MW342.40 g/mol
LogP5.05
Rot. Bonds2

About 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile

2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile (PubChem CID 159339002) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile
PubChem CID159339002
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1
InChIInChI=1S/C21H18N4O/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22/h4-11H,1-3H3,(H,23,24)
InChIKeyWNSXTMFYYCVHLY-UHFFFAOYSA-N
XLogP5.05
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 159339001
3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
CID 135981285
3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride
CID 157251459
6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821
5-(1H-benzimidazol-2-yl)-3-methyl-1,2-oxazole
CID 135995577
2-[6-[2,3-bis(2-cyanophenyl)quinoxalin-6-yl]-3-(2-cyanophenyl)quinoxalin-2-yl]benzonitrile
CID 70667457
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
2-(furan-2-yl)-6-[2-(furan-2-yl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 57047313
2-(1H-indol-5-yl)benzonitrile
CID 21468934
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
3-(1H-benzimidazol-2-yl)-5-(4-methylphenyl)-1,2-oxazole
CID 135538073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile?
The IUPAC name of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile (CID 159339002) is 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile?
The canonical SMILES for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile is CC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1.
What is the InChIKey of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile?
The InChIKey is WNSXTMFYYCVHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22/h4-11H,1-3H3,(H,23,24).
What are the key properties of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile?
2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 159339002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).