D349-2485 Screening compound: N-benzyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

D349-2485 Screening compound: N-benzyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
D349-2485 Screening compound: N-benzyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound D349-2485
N-benzyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

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

D349-2485

Molecular Formula

C22H18N4O3 (C22 H18 N4 O3)

Compound Name

N-benzyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline

IUPAC name

N-benzyl-4-[3-(4-methylphenyl)-124-oxadiazol-5-yl]-2-nitroaniline

SMILES

Cc(cc1)ccc1-c1noc(-c(cc2)cc([N+]([O-])=O)c2NCc2ccccc2)n1

InChI

InChI=1S/C22H18N4O3/c1-15-7-9-17(10-8-15)21-24-22(29-25-21)18-11-12-19(20(13-18)26(27)28)23-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3

InChI Key

RDFCFPNDKDOSHE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14821403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.750

Distribution Coefficient, logD

5.750

Water Solubility, LogSw

-5.55

Polar Surface Area

74.262

Acid Dissociation Constant (pKa)

16.54

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

D349-2485 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 D349-2485 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D349-2485?
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What is the minimum amount of D349-2485 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D349-2485
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D349-2485
  • 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 D349-2485 available by request