A0062095 Screening compound: 3,4,5-trimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0062095 Screening compound: 3,4,5-trimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0062095 Screening compound: 3,4,5-trimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062095
3,4,5-trimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-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

A0062095

Molecular Formula

C25H23F3N6O5S2 (C25 H23 F3 N6 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

COc1cc(C(NCc(n2-c3cc(C(F)(F)F)ccc3)nnc2SCC(Nc2nccs2)=O)=O)cc(OC)c1OC

InChI

InChI=1S/C25H23F3N6O5S2/c1-37-17-9-14(10-18(38-2)21(17)39-3)22(36)30-12-19-32-33-24(41-13-20(35)31-23-29-7-8-40-23)34(19)16-6-4-5-15(11-16)25(26,27)28/h4-11H,12-13H2,1-3H3,(H,30,36)(H,29,31,35)

InChI Key

NJJLXGWLIBKVKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

608.62

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.366

Distribution Coefficient, logD

3.366

Water Solubility, LogSw

-3.77

Polar Surface Area

106.979

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

References: we are preparing a list of scientific research reports with A0062095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062095?
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What is the minimum amount of A0062095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062095
  • 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 A0062095 available by request