A0062338 Screening compound: 3,4,5-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0062338 Screening compound: 3,4,5-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0062338 Screening compound: 3,4,5-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062338
3,4,5-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

A0062338

Molecular Formula

C29H34N6O6S2 (C29 H34 N6 O6 S2)

Compound Name

3,4,5-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

345-triethoxy-N-{[4-(4-ethoxyphenyl)-5-({[(13-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

CCOc(cc1)ccc1-n1c(SCC(Nc2nccs2)=O)nnc1CNC(c(cc1OCC)cc(OCC)c1OCC)=O

InChI

InChI=1S/C29H34N6O6S2/c1-5-38-21-11-9-20(10-12-21)35-24(33-34-29(35)43-18-25(36)32-28-30-13-14-42-28)17-31-27(37)19-15-22(39-6-2)26(41-8-4)23(16-19)40-7-3/h9-16H,5-8,17-18H2,1-4H3,(H,31,37)(H,30,32,36)

InChI Key

SNKJECIOXWJPMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

626.76

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.868

Distribution Coefficient, logD

3.868

Water Solubility, LogSw

-3.92

Polar Surface Area

112.842

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.50

References: we are preparing a list of scientific research reports with A0062338 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062338?
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What is the minimum amount of A0062338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062338
  • 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 A0062338 available by request