C331-1896 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

C331-1896 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide
C331-1896 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C331-1896
N-(2H-1,3-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}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

C331-1896

Molecular Formula

C25H20FN3O4S (C25 H20 FN3 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}acetamide

SMILES

COc(cc1)ccc1-c([nH]c(-c(cc1)ccc1F)n1)c1SCC(Nc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C25H20FN3O4S/c1-31-19-9-4-15(5-10-19)23-25(29-24(28-23)16-2-6-17(26)7-3-16)34-13-22(30)27-18-8-11-20-21(12-18)33-14-32-20/h2-12H,13-14H2,1H3,(H,27,30)(H,28,29)

InChI Key

CENUQOSIZNMPSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.589

Distribution Coefficient, logD

5.588

Water Solubility, LogSw

-5.43

Polar Surface Area

67.724

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

C331-1896 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C331-1896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C331-1896?
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What is the minimum amount of C331-1896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C331-1896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C331-1896
  • 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 C331-1896 available by request