S454-0976 Screening compound: 1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine

S454-0976 Screening compound: 1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
S454-0976 Screening compound: 1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0976
1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-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

S454-0976

Molecular Formula

C20H17ClN6O2S (C20 H17 ClN6 O2 S)

Compound Name

1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine

IUPAC name

1-(5-chlorothiophene-2-carbonyl)-4-[4-(3-phenyl-124-oxadiazol-5-yl)-1H-123-triazol-1-yl]piperidine

SMILES

O=C(c(s1)ccc1Cl)N(CC1)CCC1n1nnc(-c2nc(-c3ccccc3)no2)c1

InChI

InChI=1S/C20H17ClN6O2S/c21-17-7-6-16(30-17)20(28)26-10-8-14(9-11-26)27-12-15(23-25-27)19-22-18(24-29-19)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2

InChI Key

UENYISVLMDILDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29012505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.354

Distribution Coefficient, logD

4.354

Water Solubility, LogSw

-4.54

Polar Surface Area

75.317

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S454-0976 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • 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 S454-0976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0976?
Check Price and Availability of S454-0976, 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 S454-0976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0976
  • 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 S454-0976 available by request