J039-0363 Screening compound: N-(4-chloro-2-methylphenyl)-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

J039-0363 Screening compound: N-(4-chloro-2-methylphenyl)-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
J039-0363 Screening compound: N-(4-chloro-2-methylphenyl)-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 J039-0363
N-(4-chloro-2-methylphenyl)-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

J039-0363

Molecular Formula

C22H22ClN5O3S (C22 H22 ClN5 O3 S)

Compound Name

N-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-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(Nc(cc1)c(C)cc1Cl)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C22H22ClN5O3S/c1-13-10-15(23)8-9-16(13)24-19(29)12-32-22-26-25-21(27(22)3)14(2)28-17-6-4-5-7-18(17)31-11-20(28)30/h4-10,14H,11-12H2,1-3H3,(H,24,29)/t14-/m0/s1

InChI Key

PPSSNZMFGOZRBU-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD09476317

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.893

Distribution Coefficient, logD

2.893

Water Solubility, LogSw

-3.40

Polar Surface Area

70.945

Acid Dissociation Constant (pKa)

10.76

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

J039-0363 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J039-0363 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0363?
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What is the minimum amount of J039-0363 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0363
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0363
  • 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 J039-0363 available by request