≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C5=NOC(=O)N5)C |
|---|---|
| IUPAC Name | ethyl 3-[[1-methyl-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate |
| InChIKey | IFNJZUROZYTOFX-UHFFFAOYSA-N |
| INCHI | 1S/C28H27N7O5/c1-3-39-25(36)13-15-35(23-6-4-5-14-29-23)27(37)19-9-12-22-21(16-19)31-24(34(22)2)17-30-20-10-7-18(8-11-20)26-32-28(38)40-33-26/h4-12,14,16,30H,3,13,15,17H2,1-2H3,(H,32,33,38) |
| Isomeric SMILES | CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C5=NOC(=O)N5)C |
| PubChem CID | 135414345 |
| Molecular Weight | 541.57 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Oxadiazoles |
| Intermediate Tree Nodes | 1,2,4-oxadiazoles |
| Direct Parent | Phenyloxadiazoles |
| Alternative Parents | Benzimidazoles Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Pyridines and derivatives N-substituted imidazoles Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenyl-1,2,4-oxadiazole - Benzimidazole - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Imidazole - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 541.600 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 11 |
| Exact Mass | 541.207 Da |
| Monoisotopic Mass | 541.207 Da |
| Topological Polar Surface Area | 140.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 940.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
