A0062321 Screening compound: 3,4-dimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0062321 Screening compound: 3,4-dimethoxy-N-{[5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0062321 Screening compound: 3,4-dimethoxy-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 A0062321
3,4-dimethoxy-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

A0062321

Molecular Formula

C24H21F3N6O4S2 (C24 H21 F3 N6 O4 S2)

Compound Name

3,4-dimethoxy-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

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

SMILES

COc(ccc(C(NCc(n1-c2cc(C(F)(F)F)ccc2)nnc1SCC(Nc1nccs1)=O)=O)c1)c1OC

InChI

InChI=1S/C24H21F3N6O4S2/c1-36-17-7-6-14(10-18(17)37-2)21(35)29-12-19-31-32-23(39-13-20(34)30-22-28-8-9-38-22)33(19)16-5-3-4-15(11-16)24(25,26)27/h3-11H,12-13H2,1-2H3,(H,29,35)(H,28,30,34)

InChI Key

RKSGQLRJXGVTDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112504

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.210

Distribution Coefficient, logD

3.209

Water Solubility, LogSw

-3.63

Polar Surface Area

99.262

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

References: we are preparing a list of scientific research reports with A0062321 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 A0062321
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062321
  • 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 A0062321 available by request