5408-3363 Screening compound: N-(1,2,3-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide

5408-3363 Screening compound: N-(1,2,3-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide
5408-3363 Screening compound: N-(1,2,3-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5408-3363
N-(1,2,3-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide

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

5408-3363

Molecular Formula

C16H16N6S2 (C16 H16 N6 S2)

Compound Name

N-(1,2,3-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide

IUPAC name

N-(123-benzothiadiazol-5-yl)-4-(pyridin-2-yl)piperazine-1-carbothioamide

SMILES

S=C(Nc(cc1)cc2c1snn2)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C16H16N6S2/c23-16(18-12-4-5-14-13(11-12)19-20-24-14)22-9-7-21(8-10-22)15-3-1-2-6-17-15/h1-6,11H,7-10H2,(H,18,23)

InChI Key

IKJQZYXGLXKVOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03712352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.524

Distribution Coefficient, logD

3.515

Water Solubility, LogSw

-3.75

Polar Surface Area

44.490

Acid Dissociation Constant (pKa)

12.61

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5408-3363 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5408-3363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5408-3363?
Check Price and Availability of 5408-3363, 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 5408-3363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5408-3363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5408-3363
  • 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 5408-3363 available by request