S559-1115 Screening compound: 2-methyl-4-phenethyl-5-[1-(2-thienylsulfonyl)-4-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

S559-1115 Screening compound: 2-methyl-4-phenethyl-5-[1-(2-thienylsulfonyl)-4-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one
S559-1115 Screening compound: 2-methyl-4-phenethyl-5-[1-(2-thienylsulfonyl)-4-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S559-1115
2-methyl-4-phenethyl-5-[1-(2-thienylsulfonyl)-4-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

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

S559-1115

Molecular Formula

C20H24N4O3S2 (C20 H24 N4 O3 S2)

Compound Name

2-methyl-4-phenethyl-5-[1-(2-thienylsulfonyl)-4-piperidyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

IUPAC name

1-methyl-4-(2-phenylethyl)-3-[1-(thiophene-2-sulfonyl)piperidin-4-yl]-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(C(CC2)CCN2S(c2cccs2)(=O)=O)N(CCc2ccccc2)C1=O

InChI

InChI=1S/C20H24N4O3S2/c1-22-20(25)24(14-9-16-6-3-2-4-7-16)19(21-22)17-10-12-23(13-11-17)29(26,27)18-8-5-15-28-18/h2-8,15,17H,9-14H2,1H3

InChI Key

IKHNPJJJYJUNPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29014735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.344

Distribution Coefficient, logD

3.344

Water Solubility, LogSw

-3.52

Polar Surface Area

64.804

Acid Dissociation Constant (pKa)

22.48

Base Dissociation Constant (pKb)

3.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S559-1115 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 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:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S559-1115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S559-1115?
Check Price and Availability of S559-1115, 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 S559-1115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S559-1115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S559-1115
  • 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 S559-1115 available by request