A0062329 Screening compound: 3,4,5-triethoxy-N-{[4-(3-methylphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0062329 Screening compound: 3,4,5-triethoxy-N-{[4-(3-methylphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0062329 Screening compound: 3,4,5-triethoxy-N-{[4-(3-methylphenyl)-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 A0062329
3,4,5-triethoxy-N-{[4-(3-methylphenyl)-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

A0062329

Molecular Formula

C28H32N6O5S2 (C28 H32 N6 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cc(C(NCc(n2-c3cc(C)ccc3)nnc2SCC(Nc2nccs2)=O)=O)cc(OCC)c1OCC

InChI

InChI=1S/C28H32N6O5S2/c1-5-37-21-14-19(15-22(38-6-2)25(21)39-7-3)26(36)30-16-23-32-33-28(34(23)20-10-8-9-18(4)13-20)41-17-24(35)31-27-29-11-12-40-27/h8-15H,5-7,16-17H2,1-4H3,(H,30,36)(H,29,31,35)

InChI Key

KEIPFILERYAATP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.73

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.967

Distribution Coefficient, logD

3.967

Water Solubility, LogSw

-3.95

Polar Surface Area

105.719

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with A0062329 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062329
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Delivery formats for A0062329
  • 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 A0062329 available by request