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BMS-214662 hydrochloride - 98% (HPLC), high purity , CAS No.195981-08-9
Basic Description
Synonyms
195981-08-9 | BMS-214662 hydrochloride | (R)-1-((1H-Imidazol-4-yl)methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile hydrochloride | 2ZRT8VWQ9J | (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-
Specifications & Purity
≥98%(HPLC)
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
1,4-benzodiazepines
Intermediate Tree Nodes
Not available
Direct Parent
1,4-benzodiazepines
Alternative Parents
Dialkylarylamines Aralkylamines Organosulfonamides Benzene and substituted derivatives Thiophenes Sulfonyls Imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1,4-benzodiazepine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Thiophene - Tertiary amine - Carbonitrile - Nitrile - Azacycle - Organic oxide - Organosulfur compound - Organonitrogen compound - Amine - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;hydrochloride
INCHI
InChI=1S/C25H23N5O2S2.ClH/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22;/h1-11,14,18,23H,12,15-17H2,(H,27,28);1H/t23-;/m1./s1
InChIKey
LBPFLNDUCNNGPS-GNAFDRTKSA-N
Smiles
C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5.Cl
Isomeric SMILES
C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5.Cl
PubChem CID
44189294
Molecular Weight
526.07
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
526.100 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
525.106 Da
Monoisotopic Mass
525.106 Da
Topological Polar Surface Area
130.000 Ų
Heavy Atom Count
35
Formal Charge
0
Complexity
834.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
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
2
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