C331-1961 Screening compound: 2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C331-1961 Screening compound: 2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
C331-1961 Screening compound: 2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C331-1961
2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)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

C331-1961

Molecular Formula

C26H22ClN3O4S (C26 H22 ClN3 O4 S)

Compound Name

2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

IUPAC name

2-{[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl}-N-(23-dihydro-14-benzodioxin-6-yl)acetamide

SMILES

COc(cc1)ccc1-c([nH]c(-c(cc1)ccc1Cl)n1)c1SCC(Nc(cc1)cc2c1OCCO2)=O

InChI

InChI=1S/C26H22ClN3O4S/c1-32-20-9-4-16(5-10-20)24-26(30-25(29-24)17-2-6-18(27)7-3-17)35-15-23(31)28-19-8-11-21-22(14-19)34-13-12-33-21/h2-11,14H,12-13,15H2,1H3,(H,28,31)(H,29,30)

InChI Key

RKARSKSOIKEWHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14749432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508

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

5.294

Distribution Coefficient, logD

5.294

Water Solubility, LogSw

-6.01

Polar Surface Area

66.432

Acid Dissociation Constant (pKa)

11.40

Base Dissociation Constant (pKb)

2.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

C331-1961 in Drug Discovery

Included in Screening Libraries

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C331-1961 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C331-1961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C331-1961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C331-1961
  • 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 C331-1961 available by request