BMS-214662 hydrochloride - ≥98%(HPLC) , CAS No.195981-08-9

CAS: 195981-08-9 Cat. No.: B168288 Peso molecular: 526.07 PubChem CID: 44189294

GRADE & PURITY ≥98%(HPLC)

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-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

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-

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5.Cl
• IUPAC Name: (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;hydrochloride
• InChIKey: LBPFLNDUCNNGPS-GNAFDRTKSA-N
• 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
• Isómeros 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
• Peso molecular: 526.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines
      • Subclass 1,4-benzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 526.100 g/mol
• 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

XLogP3