Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzimidazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzimidazoles
Alternative Parents	N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Furazans Azacyclic compounds Primary amines Organopnictogen compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzimidazole - N-substituted imidazole - Benzenoid - Imidolactam - Azole - Furazan - Imidazole - Oxadiazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Primary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

RPS6KB1 Tchem Ribosomal protein S6 kinase beta-1 (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	255.280 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	255.112 Da
Monoisotopic Mass	255.112 Da
Topological Polar Surface Area	82.800 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	337.000
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

Solution Calculators

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	C1CC1CN2C3=CC=CC=C3N=C2C4=NON=C4N
IUPAC Name	4-[1-(cyclopropylmethyl)benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
InChIKey	LLDVRUBUBPSOMY-UHFFFAOYSA-N
INCHI	1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17)
Isomeric SMILES	C1CC1CN2C3=CC=CC=C3N=C2C4=NON=C4N
Molecular Weight	255.28
Reaxy-Rn	14331111
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14331111&ln=

4-[1-(Cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine , CAS No.C668331

Specifications