S595-0057 Screening compound: 2-{5-[(2-methoxyethoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine

S595-0057 Screening compound: 2-{5-[(2-methoxyethoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
S595-0057 Screening compound: 2-{5-[(2-methoxyethoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S595-0057
2-{5-[(2-methoxyethoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine

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

S595-0057

Molecular Formula

C18H22F3N3O5S (C18 H22 F3 N3 O5 S)

Compound Name

2-{5-[(2-methoxyethoxy)methyl]-1,2,4-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine

IUPAC name

2-{5-[(2-methoxyethoxy)methyl]-124-oxadiazol-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine

SMILES

COCCOCc1nc(C(CCCC2)N2S(c2cc(C(F)(F)F)ccc2)(=O)=O)no1

InChI

InChI=1S/C18H22F3N3O5S/c1-27-9-10-28-12-16-22-17(23-29-16)15-7-2-3-8-24(15)30(25,26)14-6-4-5-13(11-14)18(19,20)21/h4-6,11,15H,2-3,7-10,12H2,1H3/t15-/m0/s1

InChI Key

LTNSBNJKHNCBIK-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31962945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.580

Distribution Coefficient, logD

2.580

Water Solubility, LogSw

-2.80

Polar Surface Area

80.459

Acid Dissociation Constant (pKa)

27.72

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S595-0057 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S595-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S595-0057?
Check Price and Availability of S595-0057, 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 S595-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S595-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S595-0057
  • 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 S595-0057 available by request