C796-1296 Screening compound: 2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

C796-1296 Screening compound: 2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
C796-1296 Screening compound: 2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C796-1296
2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)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

C796-1296

Molecular Formula

C26H23ClF2N4OS (C26 H23 ClF2 N4 OS)

Compound Name

2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

IUPAC name

2-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-13-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

SMILES

O=C(CSc1nc(cccc2)c2n1Cc(c(F)ccc1)c1Cl)N(CC1)CCN1c(cc1)ccc1F

InChI

InChI=1S/C26H23ClF2N4OS/c27-21-4-3-5-22(29)20(21)16-33-24-7-2-1-6-23(24)30-26(33)35-17-25(34)32-14-12-31(13-15-32)19-10-8-18(28)9-11-19/h1-11H,12-17H2

InChI Key

AAOSWJWAEAOLOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.01

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.857

Distribution Coefficient, logD

5.854

Water Solubility, LogSw

-6.07

Polar Surface Area

30.130

Acid Dissociation Constant (pKa)

20.46

Base Dissociation Constant (pKb)

5.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C796-1296 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 C796-1296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-1296?
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What is the minimum amount of C796-1296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-1296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-1296
  • 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 C796-1296 available by request