D465-0453 Screening compound: 5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,3-oxazole-4-carbonitrile

D465-0453 Screening compound: 5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,3-oxazole-4-carbonitrile
D465-0453 Screening compound: 5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D465-0453
5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,3-oxazole-4-carbonitrile

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

D465-0453

Molecular Formula

C23H22N4O3S (C23 H22 N4 O3 S)

Compound Name

5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-1,3-oxazole-4-carbonitrile

IUPAC name

5-{4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl}-2-[(1E)-2-(thiophen-2-yl)ethenyl]-13-oxazole-4-carbonitrile

SMILES

Cc1cccc(OCC(N(CC2)CCN2c2c(C#N)nc(/C=C/c3cccs3)o2)=O)c1

InChI

InChI=1S/C23H22N4O3S/c1-17-4-2-5-18(14-17)29-16-22(28)26-9-11-27(12-10-26)23-20(15-24)25-21(30-23)8-7-19-6-3-13-31-19/h2-8,13-14H,9-12,16H2,1H3

InChI Key

KRJMVYRSKFKUHN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09763450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.522

Distribution Coefficient, logD

3.522

Water Solubility, LogSw

-3.69

Polar Surface Area

63.867

Acid Dissociation Constant (pKa)

25.23

Base Dissociation Constant (pKb)

-1.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

D465-0453 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D465-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D465-0453?
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What is the minimum amount of D465-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D465-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D465-0453
  • 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 D465-0453 available by request