J039-0106 Screening compound: N-benzyl-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

J039-0106 Screening compound: N-benzyl-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
J039-0106 Screening compound: N-benzyl-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 J039-0106
N-benzyl-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

J039-0106

Molecular Formula

C22H23N5O3S (C22 H23 N5 O3 S)

Compound Name

N-benzyl-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-benzyl-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(NCc1ccccc1)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C22H23N5O3S/c1-15(27-17-10-6-7-11-18(17)30-13-20(27)29)21-24-25-22(26(21)2)31-14-19(28)23-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,23,28)/t15-/m0/s1

InChI Key

GYPCIHCNNYCIMK-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD09476335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.714

Distribution Coefficient, logD

1.714

Water Solubility, LogSw

-2.23

Polar Surface Area

72.965

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

J039-0106 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J039-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J039-0106?
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What is the minimum amount of J039-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0106
  • 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 J039-0106 available by request