A0062221 Screening compound: N-{[4-(2,5-dimethoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)benzamide

A0062221 Screening compound: N-{[4-(2,5-dimethoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)benzamide
A0062221 Screening compound: N-{[4-(2,5-dimethoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062221
N-{[4-(2,5-dimethoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)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

A0062221

Molecular Formula

C25H28N8O6S3 (C25 H28 N8 O6 S3)

Compound Name

N-{[4-(2,5-dimethoxyphenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)benzamide

IUPAC name

N-{[4-(25-dimethoxyphenyl)-5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-(dimethylsulfamoyl)benzamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c(cc3)ccc3S(N(C)C)(=O)=O)=O)n2-c(cc(cc2)OC)c2OC)=O)s1

InChI

InChI=1S/C25H28N8O6S3/c1-15-28-30-24(41-15)27-22(34)14-40-25-31-29-21(33(25)19-12-17(38-4)8-11-20(19)39-5)13-26-23(35)16-6-9-18(10-7-16)42(36,37)32(2)3/h6-12H,13-14H2,1-5H3,(H,26,35)(H,27,30,34)

InChI Key

IKTWYGKAQURCAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

632.75

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

1.849

Distribution Coefficient, logD

1.808

Water Solubility, LogSw

-2.64

Polar Surface Area

145.411

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

References: we are preparing a list of scientific research reports with A0062221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062221?
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What is the minimum amount of A0062221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062221
  • 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 A0062221 available by request