C796-1301 Screening compound: 2-({1-[(4-ethenylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

C796-1301 Screening compound: 2-({1-[(4-ethenylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
C796-1301 Screening compound: 2-({1-[(4-ethenylphenyl)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 C796-1301
2-({1-[(4-ethenylphenyl)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

C796-1301

Molecular Formula

C28H27FN4OS (C28 H27 FN4 OS)

Compound Name

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

IUPAC name

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

SMILES

C=Cc1ccc(Cn2c(SCC(N(CC3)CCN3c(cc3)ccc3F)=O)nc3c2cccc3)cc1

InChI

InChI=1S/C28H27FN4OS/c1-2-21-7-9-22(10-8-21)19-33-26-6-4-3-5-25(26)30-28(33)35-20-27(34)32-17-15-31(16-18-32)24-13-11-23(29)12-14-24/h2-14H,1,15-20H2

InChI Key

ZSEXPQZYPIRCRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.61

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.839

Distribution Coefficient, logD

5.827

Water Solubility, LogSw

-5.84

Polar Surface Area

30.130

Acid Dissociation Constant (pKa)

20.46

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C796-1301 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 C796-1301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-1301?
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What is the minimum amount of C796-1301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-1301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-1301
  • 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 C796-1301 available by request