WAY-637486 - 10mM in DMSO , CAS No.526188-81-8

CAS: 526188-81-8 Cat. No.: W424516 Formule: C₂₁H₂₅N₃O₂S Poids moléculaire: 383.51 PubChem CID: 4401369

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Dual alanyl aminopeptidase and dipeptidyl peptidase IV inhibitor

Specifications

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Propriétés du produit

ALogP

4.01

Nombre de HBD

1

Liaison rotative

5

Noms et identifiants

Sourires canoniques

CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(NC4=CC=CC=C43)C

IUPAC Name

ethyl 4-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]piperazine-1-carboxylate

InChIKey

RNUAYIUMCVOJLD-UHFFFAOYSA-N

INCHI

1S/C21H25N3O2S/c1-3-26-21(25)24-12-10-23(11-13-24)20(18-9-6-14-27-18)19-15(2)22-17-8-5-4-7-16(17)19/h4-9,14,20,22H,3,10-13H2,1-2H3

Isomères SMILES

CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(NC4=CC=CC=C43)C

PubChem CID

4401369

Poids moléculaire

383.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Piperazine carboxylic acids N-alkylpiperazines Aralkylamines Substituted pyrroles Benzenoids Thiophenes Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Piperazine-1-carboxylic acid - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carbamic acid ester - Thiophene - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 383.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 383.167 Da
• Monoisotopic Mass: 383.167 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 512.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1