S454-0421 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine

S454-0421 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine
S454-0421 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0421
1-(2H-1,3-benzodioxole-5-carbonyl)-4-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}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

S454-0421

Molecular Formula

C20H22N6O4 (C20 H22 N6 O4)

Compound Name

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

IUPAC name

1-(2H-13-benzodioxole-5-carbonyl)-4-{4-[3-(propan-2-yl)-124-oxadiazol-5-yl]-1H-123-triazol-1-yl}piperidine

SMILES

CC(C)c1noc(-c2cn(C(CC3)CCN3C(c(cc3)cc4c3OCO4)=O)nn2)n1

InChI

InChI=1S/C20H22N6O4/c1-12(2)18-21-19(30-23-18)15-10-26(24-22-15)14-5-7-25(8-6-14)20(27)13-3-4-16-17(9-13)29-11-28-16/h3-4,9-10,12,14H,5-8,11H2,1-2H3

InChI Key

PXCHLPDEVVKDEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.513

Distribution Coefficient, logD

2.513

Water Solubility, LogSw

-2.74

Polar Surface Area

91.686

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

S454-0421 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with S454-0421 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0421?
Check Price and Availability of S454-0421, 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 S454-0421 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0421
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0421
  • 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 S454-0421 available by request