D336-4992 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-ethylbutanamide

D336-4992 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-ethylbutanamide
D336-4992 Screening compound: N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-ethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-4992
N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-ethylbutanamide

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

D336-4992

Molecular Formula

C20H22N2OS2 (C20 H22 N2 OS2)

Compound Name

N-[2-(benzylsulfanyl)-1,3-benzothiazol-6-yl]-2-ethylbutanamide

IUPAC name

N-[2-(benzylsulfanyl)-13-benzothiazol-6-yl]-2-ethylbutanamide

SMILES

CCC(CC)C(Nc(cc1)cc2c1nc(SCc1ccccc1)s2)=O

InChI

InChI=1S/C20H22N2OS2/c1-3-15(4-2)19(23)21-16-10-11-17-18(12-16)25-20(22-17)24-13-14-8-6-5-7-9-14/h5-12,15H,3-4,13H2,1-2H3,(H,21,23)

InChI Key

IFKDTYXRSBWZCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14820126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.453

Distribution Coefficient, logD

5.453

Water Solubility, LogSw

-5.31

Polar Surface Area

32.411

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

0.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

D336-4992 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D336-4992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-4992?
Check Price and Availability of D336-4992, 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 D336-4992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-4992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-4992
  • 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 D336-4992 available by request