S794-0604 Screening compound: 4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

S794-0604 Screening compound: 4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
S794-0604 Screening compound: 4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S794-0604
4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-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

S794-0604

Molecular Formula

C17H22N4O3S (C17 H22 N4 O3 S)

Compound Name

4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

4-[1-(benzenesulfonyl)piperidin-4-yl]-3-cyclopropyl-1-methyl-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(C2CC2)N(C(CC2)CCN2S(c2ccccc2)(=O)=O)C1=O

InChI

InChI=1S/C17H22N4O3S/c1-19-17(22)21(16(18-19)13-7-8-13)14-9-11-20(12-10-14)25(23,24)15-5-3-2-4-6-15/h2-6,13-14H,7-12H2,1H3

InChI Key

LKEKRXBWEWZKAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31994169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.571

Distribution Coefficient, logD

2.569

Water Solubility, LogSw

-2.58

Polar Surface Area

63.360

Acid Dissociation Constant (pKa)

22.61

Base Dissociation Constant (pKb)

5.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.94

S794-0604 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S794-0604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S794-0604?
Check Price and Availability of S794-0604, 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 S794-0604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S794-0604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S794-0604
  • 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 S794-0604 available by request