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

CAS: 526188-81-8 Cat. No.: W424516 Formula: C₂₁H₂₅N₃O₂S Peso molecolare: 383.51 PubChem CID: 4401369

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

Dual alanyl aminopeptidase and dipeptidyl peptidase IV inhibitor

Specifications

Specifiche e purezza

10mM in DMSO

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 4.01
• Conteggio HBD: 1
• Legame rotabile: 5

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: CCOC(=O)N1CCN(CC1)C(C2=CC=CS2)C3=C(NC4=CC=CC=C43)C
• PubChem CID: 4401369
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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