6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine

C21H20N4O2 — CID 121414854

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine
SMILESCc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIInChI=1S/C21H20N4O2/c1-12-20(13(2)27-24-12)16-7-17(22)21-18(8-16)25(11-23-21)9-14-3-5-15(6-4-14)19-10-26-19/h3-8,11,19H,9-10,22H2,1-2H3
InChIKeyXINQCOMOQIYWTG-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.01
Rot. Bonds4

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine

6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine (PubChem CID 121414854) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine
PubChem CID121414854
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine
SMILESCc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1
InChIInChI=1S/C21H20N4O2/c1-12-20(13(2)27-24-12)16-7-17(22)21-18(8-16)25(11-23-21)9-14-3-5-15(6-4-14)19-10-26-19/h3-8,11,19H,9-10,22H2,1-2H3
InChIKeyXINQCOMOQIYWTG-UHFFFAOYSA-N
XLogP4.01
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
1-(4-Chlorobenzyl)-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1h-Benzimidazole
CID 72201024
4-[[6-(3,5-Dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 71720056
1-benzyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-amine
CID 86566737
4-(2,1-benzoxazol-3-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158209
4-[3-[(3-Fluorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667404
4-[3-[(4-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667406
4-[3-[(3-Bromophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667407
4-[3-[(4-Methoxyphenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667409
4-[3-[(2-Chlorophenyl)methyl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90667410
3,5-Dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
CID 90667411

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine (CID 121414854) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine is Cc1noc(C)c1-c1cc(N)c2ncn(Cc3ccc(C4CO4)cc3)c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine?
The InChIKey is XINQCOMOQIYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-12-20(13(2)27-24-12)16-7-17(22)21-18(8-16)25(11-23-21)9-14-3-5-15(6-4-14)19-10-26-19/h3-8,11,19H,9-10,22H2,1-2H3.
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine has a molecular weight of 360.42 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine is sourced from PubChem (CID 121414854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).