C592-1986 Screening compound: N-{[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

C592-1986 Screening compound: N-{[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
C592-1986 Screening compound: N-{[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-1986
N-{[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

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

C592-1986

Molecular Formula

C23H27N5O3S (C23 H27 N5 O3 S)

Compound Name

N-{[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

IUPAC name

N-{[5-({[(25-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-124-triazol-3-yl]methyl}-4-methoxybenzamide

SMILES

CCn1c(SCC(Nc2c(C)ccc(C)c2)=O)nnc1CNC(c(cc1)ccc1OC)=O

InChI

InChI=1S/C23H27N5O3S/c1-5-28-20(13-24-22(30)17-8-10-18(31-4)11-9-17)26-27-23(28)32-14-21(29)25-19-12-15(2)6-7-16(19)3/h6-12H,5,13-14H2,1-4H3,(H,24,30)(H,25,29)

InChI Key

AOCFVZAGTIEOHD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04333934

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.659

Distribution Coefficient, logD

2.659

Water Solubility, LogSw

-2.90

Polar Surface Area

79.622

Acid Dissociation Constant (pKa)

12.74

Base Dissociation Constant (pKb)

3.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

C592-1986 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C592-1986 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-1986?
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What is the minimum amount of C592-1986 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-1986
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-1986
  • 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 C592-1986 available by request