K781-5887 Screening compound: 2-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-N~3~-(4-fluorobenzyl)nicotinamide

K781-5887 Screening compound: 2-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-N~3~-(4-fluorobenzyl)nicotinamide
K781-5887 Screening compound: 2-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-N~3~-(4-fluorobenzyl)nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5887
2-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-N~3~-(4-fluorobenzyl)nicotinamide

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

K781-5887

Molecular Formula

C22H20FN3O2S (C22 H20 FN3 O2 S)

Compound Name

2-{[2-(benzylamino)-2-oxoethyl]sulfanyl}-N~3~-(4-fluorobenzyl)nicotinamide

IUPAC name

n/a

SMILES

O=C(CSc1ncccc1C(NCc(cc1)ccc1F)=O)NCc1ccccc1

InChI

InChI=1S/C22H20FN3O2S/c23-18-10-8-17(9-11-18)14-26-21(28)19-7-4-12-24-22(19)29-15-20(27)25-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,25,27)(H,26,28)

InChI Key

NWLZRHVSEVEMHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094337

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.175

Distribution Coefficient, logD

3.175

Water Solubility, LogSw

-3.68

Polar Surface Area

58.031

Acid Dissociation Constant (pKa)

10.89

Base Dissociation Constant (pKb)

1.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

References: we are preparing a list of scientific research reports with K781-5887 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5887?
Check Price and Availability of K781-5887, 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 K781-5887 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5887
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5887
  • 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 K781-5887 available by request