3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole

C19H16N4O3 — CID 90667411

IUPAC3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2ncn(Cc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H16N4O3/c1-12-19(13(2)26-21-12)14-7-8-16-18(9-14)22(11-20-16)10-15-5-3-4-6-17(15)23(24)25/h3-9,11H,10H2,1-2H3
InChIKeyHXMDYFQZVAMNLN-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.26
Rot. Bonds4

About 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole

3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole (PubChem CID 90667411) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
PubChem CID90667411
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2ncn(Cc3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C19H16N4O3/c1-12-19(13(2)26-21-12)14-7-8-16-18(9-14)22(11-20-16)10-15-5-3-4-6-17(15)23(24)25/h3-9,11H,10H2,1-2H3
InChIKeyHXMDYFQZVAMNLN-UHFFFAOYSA-N
XLogP4.26
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one
CID 134457551
4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86301666
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[2-(Morpholin-4-Yl)ethyl]-2-(2-Phenylethyl)-1h-Benzimidazole
CID 72201025
PF-Cbp1
CID 119081417
5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-[2-(4-Methoxyphenyl)ethyl]-1-[2-(Morpholin-4-Yl)ethyl]-1h-Benzimidazole
CID 121237855
3-(4-(2-(5-(3,5-Dimethyl-4-isoxazolyl)-1-(2-(4-morpholinyl)ethyl)-1H-benzimidazol-2-yl)ethyl)phenoxy)-N,N-dimethyl-1-propanamine
CID 121237857
4-[2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-[2-(4-ethoxyphenyl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137319664
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
6-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[[4-(oxiran-2-yl)phenyl]methyl]benzimidazol-4-amine
CID 121414854
4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 168281528

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole (CID 90667411) is 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole is Cc1noc(C)c1-c1ccc2ncn(Cc3ccccc3[N+](=O)[O-])c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole?
The InChIKey is HXMDYFQZVAMNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-12-19(13(2)26-21-12)14-7-8-16-18(9-14)22(11-20-16)10-15-5-3-4-6-17(15)23(24)25/h3-9,11H,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole has a molecular weight of 348.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-[(2-nitrophenyl)methyl]benzimidazol-5-yl]-1,2-oxazole is sourced from PubChem (CID 90667411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).