D626-0452 Screening compound: ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-amido}piperidine-1-carboxylate

D626-0452 Screening compound: ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-amido}piperidine-1-carboxylate
D626-0452 Screening compound: ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-amido}piperidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D626-0452
ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-amido}piperidine-1-carboxylate

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

D626-0452

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-amido}piperidine-1-carboxylate

IUPAC name

ethyl 4-{4-methyl-2-[(4-methylphenoxy)methyl]-13-thiazole-5-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c1c(C)nc(COc2ccc(C)cc2)s1)=O)=O

InChI

InChI=1S/C21H27N3O4S/c1-4-27-21(26)24-11-9-16(10-12-24)23-20(25)19-15(3)22-18(29-19)13-28-17-7-5-14(2)6-8-17/h5-8,16H,4,9-13H2,1-3H3,(H,23,25)

InChI Key

SEQVRQVBYWYHBA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10312811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.774

Distribution Coefficient, logD

3.774

Water Solubility, LogSw

-3.79

Polar Surface Area

65.462

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

D626-0452 in Drug Discovery

Included in Screening Libraries

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D626-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D626-0452?
Check Price and Availability of D626-0452, 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 D626-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D626-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D626-0452
  • 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 D626-0452 available by request