C528-0594 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanesulfonyl}acetamide

C528-0594 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanesulfonyl}acetamide
C528-0594 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanesulfonyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C528-0594
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanesulfonyl}acetamide

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

C528-0594

Molecular Formula

C22H22N2O7S (C22 H22 N2 O7 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanesulfonyl}acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-{[2-(4-methoxyphenyl)-5-methyl-13-oxazol-4-yl]methanesulfonyl}acetamide

SMILES

Cc1c(CS(CC(NCc(cc2)cc3c2OCO3)=O)(=O)=O)nc(-c(cc2)ccc2OC)o1

InChI

InChI=1S/C22H22N2O7S/c1-14-18(24-22(31-14)16-4-6-17(28-2)7-5-16)11-32(26,27)12-21(25)23-10-15-3-8-19-20(9-15)30-13-29-19/h3-9H,10-13H2,1-2H3,(H,23,25)

InChI Key

PNPRIZMMFBVSAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14766981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.293

Distribution Coefficient, logD

2.293

Water Solubility, LogSw

-2.89

Polar Surface Area

95.520

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

-3.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C528-0594 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C528-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C528-0594?
Check Price and Availability of C528-0594, 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 C528-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C528-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C528-0594
  • 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 C528-0594 available by request