J039-0027 Screening compound: N-(2-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

J039-0027 Screening compound: N-(2-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
J039-0027 Screening compound: N-(2-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 J039-0027
N-(2-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

J039-0027

Molecular Formula

C23H25N5O4S (C23 H25 N5 O4 S)

Compound Name

N-(2-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-(2-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(cccc1)c1NC(CSc1nnc(C(C)N2c(cccc3)c3OCC2=O)n1C)=O

InChI

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

InChI Key

PILSERUPSZHWRM-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD27221660

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

2.207

Distribution Coefficient, logD

2.207

Water Solubility, LogSw

-2.71

Polar Surface Area

78.155

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

References: we are preparing a list of scientific research reports with J039-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J039-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0027
  • 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 J039-0027 available by request