3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride

C21H21ClFN3O — CID 157251459

IUPAC3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride
SMILESCc1c(C(C)(C)C)noc1-c1nc2ccc(-c3ccccc3F)cc2[nH]1.Cl
InChIInChI=1S/C21H20FN3O.ClH/c1-12-18(26-25-19(12)21(2,3)4)20-23-16-10-9-13(11-17(16)24-20)14-7-5-6-8-15(14)22;/h5-11H,1-4H3,(H,23,24);1H
InChIKeyAWJVSXZDXPSUMX-UHFFFAOYSA-N
MW385.87 g/mol
LogP6.05
Rot. Bonds2

About 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride

3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride (PubChem CID 157251459) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride
PubChem CID157251459
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride
SMILESCc1c(C(C)(C)C)noc1-c1nc2ccc(-c3ccccc3F)cc2[nH]1.Cl
InChIInChI=1S/C21H20FN3O.ClH/c1-12-18(26-25-19(12)21(2,3)4)20-23-16-10-9-13(11-17(16)24-20)14-7-5-6-8-15(14)22;/h5-11H,1-4H3,(H,23,24);1H
InChIKeyAWJVSXZDXPSUMX-UHFFFAOYSA-N
XLogP6.05
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
6-bromo-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 66841439
2-[4-(2-fluorophenyl)phenyl]-6-iodo-1H-benzimidazole
CID 66841194
2-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanamine;dihydrochloride
CID 155971100
2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile
CID 159339002
2-(3-tert-butyl-1-methylpyrazol-5-yl)-6-(2,6-difluorophenyl)-1H-benzimidazole;hydrochloride
CID 158679112
2-(2-fluorophenyl)-6-methoxy-1H-benzimidazole
CID 65017607
2-[4-(2-fluorophenyl)phenyl]-3H-benzimidazole-5-sulfonamide
CID 52941877
2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 159339001
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
CID 135981285
3-(2-fluorophenyl)-4,5-dimethyl-1,2-oxazole
CID 174666192

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride?
The IUPAC name of 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride (CID 157251459) is 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride is Cc1c(C(C)(C)C)noc1-c1nc2ccc(-c3ccccc3F)cc2[nH]1.Cl.
What is the InChIKey of 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride?
The InChIKey is AWJVSXZDXPSUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O.ClH/c1-12-18(26-25-19(12)21(2,3)4)20-23-16-10-9-13(11-17(16)24-20)14-7-5-6-8-15(14)22;/h5-11H,1-4H3,(H,23,24);1H.
What are the key properties of 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride?
3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride has a molecular weight of 385.87 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[6-(2-fluorophenyl)-1H-benzimidazol-2-yl]-4-methyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 157251459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).