S454-0486 Screening compound: 4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]piperidine

S454-0486 Screening compound: 4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]piperidine
S454-0486 Screening compound: 4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0486
4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]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

S454-0486

Molecular Formula

C20H21F3N6O3 (C20 H21 F3 N6 O3)

Compound Name

4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]piperidine

IUPAC name

4-{4-[3-(propan-2-yl)-124-oxadiazol-5-yl]-1H-123-triazol-1-yl}-1-[4-(trifluoromethoxy)benzoyl]piperidine

SMILES

CC(C)c1noc(-c2cn(C(CC3)CCN3C(c(cc3)ccc3OC(F)(F)F)=O)nn2)n1

InChI

InChI=1S/C20H21F3N6O3/c1-12(2)17-24-18(32-26-17)16-11-29(27-25-16)14-7-9-28(10-8-14)19(30)13-3-5-15(6-4-13)31-20(21,22)23/h3-6,11-12,14H,7-10H2,1-2H3

InChI Key

NXLJKZUZBJPIPO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.866

Distribution Coefficient, logD

3.866

Water Solubility, LogSw

-3.85

Polar Surface Area

80.507

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

S454-0486 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S454-0486 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0486?
Check Price and Availability of S454-0486, 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 S454-0486 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0486
  • 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 S454-0486 available by request