J039-0250 Screening compound: N-(1,3-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

J039-0250 Screening compound: N-(1,3-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
J039-0250 Screening compound: N-(1,3-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J039-0250
N-(1,3-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

J039-0250

Molecular Formula

C22H20N6O3S2 (C22 H20 N6 O3 S2)

Compound Name

N-(1,3-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(13-benzothiazol-2-yl)-2-({4-methyl-5-[1-(3-oxo-34-dihydro-2H-14-benzoxazin-4-yl)ethyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

CC(c(n1C)nnc1SCC(Nc1nc(cccc2)c2s1)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C22H20N6O3S2/c1-13(28-15-8-4-5-9-16(15)31-11-19(28)30)20-25-26-22(27(20)2)32-12-18(29)24-21-23-14-7-3-6-10-17(14)33-21/h3-10,13H,11-12H2,1-2H3,(H,23,24,29)/t13-/m0/s1

InChI Key

FQMQZNARTNMWIY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD09476338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.802

Distribution Coefficient, logD

2.802

Water Solubility, LogSw

-3.45

Polar Surface Area

81.404

Acid Dissociation Constant (pKa)

11.41

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

J039-0250 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with J039-0250 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0250?
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What is the minimum amount of J039-0250 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0250
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0250
  • 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 J039-0250 available by request