S650-5849 Screening compound: N-(2-{1-[(2,5-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-1,3-benzodiazole-5-carboxamide

S650-5849 Screening compound: N-(2-{1-[(2,5-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-1,3-benzodiazole-5-carboxamide
S650-5849 Screening compound: N-(2-{1-[(2,5-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-1,3-benzodiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S650-5849
N-(2-{1-[(2,5-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-1,3-benzodiazole-5-carboxamide

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

S650-5849

Molecular Formula

C22H23F2N5O2 (C22 H23 F2 N5 O2)

Compound Name

N-(2-{1-[(2,5-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-1,3-benzodiazole-5-carboxamide

IUPAC name

N-(2-{1-[(25-difluorophenyl)carbamoyl]piperidin-4-yl}ethyl)-1H-13-benzodiazole-5-carboxamide

SMILES

O=C(c(cc1)cc2c1[nH]cn2)NCCC(CC1)CCN1C(Nc(cc(cc1)F)c1F)=O

InChI

InChI=1S/C22H23F2N5O2/c23-16-2-3-17(24)19(12-16)28-22(31)29-9-6-14(7-10-29)5-8-25-21(30)15-1-4-18-20(11-15)27-13-26-18/h1-4,11-14H,5-10H2,(H,25,30)(H,26,27)(H,28,31)

InChI Key

VCMSGATTWHOWLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29018575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.139

Distribution Coefficient, logD

3.137

Water Solubility, LogSw

-3.37

Polar Surface Area

69.794

Acid Dissociation Constant (pKa)

10.26

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

S650-5849 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S650-5849 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S650-5849?
Check Price and Availability of S650-5849, 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 S650-5849 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S650-5849
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S650-5849
  • 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 S650-5849 available by request