E613-0149 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

E613-0149 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
E613-0149 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E613-0149
2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-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

E613-0149

Molecular Formula

C24H22F3N3O5 (C24 H22 F3 N3 O5)

Compound Name

2-{[5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

IUPAC name

2-{[5-(2H-13-benzodioxol-5-yl)-12-oxazol-3-yl]methoxy}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

SMILES

O=C(COCc1noc(-c(cc2)cc3c2OCO3)c1)N(CC1)CCN1c1cccc(C(F)(F)F)c1

InChI

InChI=1S/C24H22F3N3O5/c25-24(26,27)17-2-1-3-19(11-17)29-6-8-30(9-7-29)23(31)14-32-13-18-12-21(35-28-18)16-4-5-20-22(10-16)34-15-33-20/h1-5,10-12H,6-9,13-15H2

InChI Key

VPJOLBPRQFDGQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783866

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.779

Distribution Coefficient, logD

3.779

Water Solubility, LogSw

-4.18

Polar Surface Area

67.200

Acid Dissociation Constant (pKa)

21.21

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E613-0149 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E613-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E613-0149?
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What is the minimum amount of E613-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E613-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E613-0149
  • 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 E613-0149 available by request