6646-0049 Screening compound: 2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

6646-0049 Screening compound: 2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one
6646-0049 Screening compound: 2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6646-0049
2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

6646-0049

Molecular Formula

C20H21N3O2S (C20 H21 N3 O2 S)

Compound Name

2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

IUPAC name

2-[2-(benzylsulfanyl)-1H-13-benzodiazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

SMILES

O=C(Cn1c(SCc2ccccc2)nc2c1cccc2)N1CCOCC1

InChI

InChI=1S/C20H21N3O2S/c24-19(22-10-12-25-13-11-22)14-23-18-9-5-4-8-17(18)21-20(23)26-15-16-6-2-1-3-7-16/h1-9H,10-15H2

InChI Key

PYKBZPLFWBHOHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03942465

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.898

Distribution Coefficient, logD

2.840

Water Solubility, LogSw

-3.06

Polar Surface Area

34.778

Acid Dissociation Constant (pKa)

18.80

Base Dissociation Constant (pKb)

6.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

6646-0049 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

GPCR Targeted Library (31838 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Structure:
  • Pool
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 6646-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6646-0049?
Check Price and Availability of 6646-0049, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6646-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6646-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6646-0049
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 6646-0049 available by request