S517-0197 Screening compound: 1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

S517-0197 Screening compound: 1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
S517-0197 Screening compound: 1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0197
1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]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

S517-0197

Molecular Formula

C20H22N4OS (C20 H22 N4 OS)

Compound Name

1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

IUPAC name

1-(3-methylthiophene-2-carbonyl)-4-[(4-phenyl-4H-124-triazol-3-yl)methyl]piperidine

SMILES

Cc1c(C(N2CCC(Cc3nncn3-c3ccccc3)CC2)=O)scc1

InChI

InChI=1S/C20H22N4OS/c1-15-9-12-26-19(15)20(25)23-10-7-16(8-11-23)13-18-22-21-14-24(18)17-5-3-2-4-6-17/h2-6,9,12,14,16H,7-8,10-11,13H2,1H3

InChI Key

QTZKTIJBDZLGMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961329

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.402

Distribution Coefficient, logD

3.401

Water Solubility, LogSw

-3.62

Polar Surface Area

43.425

Acid Dissociation Constant (pKa)

25.84

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

S517-0197 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 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
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S517-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0197?
Check Price and Availability of S517-0197, 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 S517-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0197
  • 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 S517-0197 available by request