D629-0038 Screening compound: 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

D629-0038 Screening compound: 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
D629-0038 Screening compound: 2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D629-0038
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-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

D629-0038

Molecular Formula

C21H20N2O2S (C21 H20 N2 O2 S)

Compound Name

2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

IUPAC name

2-[2-(phenoxymethyl)-13-thiazol-4-yl]-1-(1234-tetrahydroisoquinolin-2-yl)ethan-1-one

SMILES

O=C(Cc1csc(COc2ccccc2)n1)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C21H20N2O2S/c24-21(23-11-10-16-6-4-5-7-17(16)13-23)12-18-15-26-20(22-18)14-25-19-8-2-1-3-9-19/h1-9,15H,10-14H2

InChI Key

BOPUADFYHGIDJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15142333

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.191

Distribution Coefficient, logD

4.191

Water Solubility, LogSw

-4.25

Polar Surface Area

34.245

Acid Dissociation Constant (pKa)

20.42

Base Dissociation Constant (pKb)

-1.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D629-0038 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D629-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D629-0038?
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What is the minimum amount of D629-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D629-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D629-0038
  • 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 D629-0038 available by request