J039-0019 Screening compound: N-(4-ethoxyphenyl)-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

J039-0019 Screening compound: N-(4-ethoxyphenyl)-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
J039-0019 Screening compound: N-(4-ethoxyphenyl)-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 J039-0019
N-(4-ethoxyphenyl)-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

J039-0019

Molecular Formula

C23H25N5O4S (C23 H25 N5 O4 S)

Compound Name

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

SMILES

CCOc(cc1)ccc1NC(CSc1nnc(C(C)N2c(cccc3)c3OCC2=O)n1C)=O

InChI

InChI=1S/C23H25N5O4S/c1-4-31-17-11-9-16(10-12-17)24-20(29)14-33-23-26-25-22(27(23)3)15(2)28-18-7-5-6-8-19(18)32-13-21(28)30/h5-12,15H,4,13-14H2,1-3H3,(H,24,29)/t15-/m0/s1

InChI Key

SFLQRYRIMLVZKU-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD09476473

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.401

Distribution Coefficient, logD

2.401

Water Solubility, LogSw

-2.81

Polar Surface Area

78.766

Acid Dissociation Constant (pKa)

12.47

Base Dissociation Constant (pKb)

0.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

J039-0019 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J039-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0019?
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What is the minimum amount of J039-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0019
  • 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 J039-0019 available by request