D465-0072 Screening compound: 5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

D465-0072 Screening compound: 5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
D465-0072 Screening compound: 5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3-oxazole-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D465-0072
5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)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

D465-0072

Molecular Formula

C21H24N4O2 (C21 H24 N4 O2)

Compound Name

5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

IUPAC name

5-(4-butanoylpiperazin-1-yl)-2-[(1E)-2-(4-methylphenyl)ethenyl]-13-oxazole-4-carbonitrile

SMILES

CCCC(N(CC1)CCN1c1c(C#N)nc(/C=C/c2ccc(C)cc2)o1)=O

InChI

InChI=1S/C21H24N4O2/c1-3-4-20(26)24-11-13-25(14-12-24)21-18(15-22)23-19(27-21)10-9-17-7-5-16(2)6-8-17/h5-10H,3-4,11-14H2,1-2H3

InChI Key

BNSZRMCXZKWSDF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09763147

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.921

Distribution Coefficient, logD

3.921

Water Solubility, LogSw

-3.81

Polar Surface Area

55.621

Acid Dissociation Constant (pKa)

24.45

Base Dissociation Constant (pKb)

-1.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

D465-0072 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 D465-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D465-0072?
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What is the minimum amount of D465-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D465-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D465-0072
  • 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 D465-0072 available by request