S383-1806 Screening compound: 4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

S383-1806 Screening compound: 4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
S383-1806 Screening compound: 4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S383-1806
4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-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

S383-1806

Molecular Formula

C21H24N4O3S (C21 H24 N4 O3 S)

Compound Name

4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

4-[(4-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-45-dihydro-1H-124-triazol-5-one

SMILES

Cc1c(C(N(CC2)CCC2C(N2Cc(cc3)ccc3OC)=NNC2=O)=O)scc1

InChI

InChI=1S/C21H24N4O3S/c1-14-9-12-29-18(14)20(26)24-10-7-16(8-11-24)19-22-23-21(27)25(19)13-15-3-5-17(28-2)6-4-15/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H,23,27)

InChI Key

XGOYGSSDYIOVHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28805929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.768

Distribution Coefficient, logD

3.768

Water Solubility, LogSw

-3.82

Polar Surface Area

65.958

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S383-1806 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S383-1806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S383-1806?
Check Price and Availability of S383-1806, 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 S383-1806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S383-1806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S383-1806
  • 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 S383-1806 available by request