J039-0038 Screening compound: N-(4-acetamidophenyl)-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

J039-0038 Screening compound: N-(4-acetamidophenyl)-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
J039-0038 Screening compound: N-(4-acetamidophenyl)-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 J039-0038
N-(4-acetamidophenyl)-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

J039-0038

Molecular Formula

C23H24N6O4S (C23 H24 N6 O4 S)

Compound Name

N-(4-acetamidophenyl)-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-acetamidophenyl)-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)ccc1NC(C)=O)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C23H24N6O4S/c1-14(29-18-6-4-5-7-19(18)33-12-21(29)32)22-26-27-23(28(22)3)34-13-20(31)25-17-10-8-16(9-11-17)24-15(2)30/h4-11,14H,12-13H2,1-3H3,(H,24,30)(H,25,31)/t14-/m0/s1

InChI Key

WFOFEPXDAAUDNX-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD09476286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.234

Distribution Coefficient, logD

1.234

Water Solubility, LogSw

-2.13

Polar Surface Area

94.904

Acid Dissociation Constant (pKa)

12.69

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

J039-0038 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J039-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J039-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0038
  • 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 J039-0038 available by request