C592-1985 Screening compound: N-{[5-({[(2,3-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

C592-1985 Screening compound: N-{[5-({[(2,3-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
C592-1985 Screening compound: N-{[5-({[(2,3-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 C592-1985
N-{[5-({[(2,3-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

C592-1985

Molecular Formula

C23H27N5O3S (C23 H27 N5 O3 S)

Compound Name

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

IUPAC name

N-{[5-({[(23-dimethylphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-124-triazol-3-yl]methyl}-4-methoxybenzamide

SMILES

CCn1c(SCC(Nc2c(C)c(C)ccc2)=O)nnc1CNC(c(cc1)ccc1OC)=O

InChI

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

InChI Key

IJXSEYWYZAYTKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04340986

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

3.249

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-3.33

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

C592-1985 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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

References: we are preparing a list of scientific research reports with C592-1985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-1985?
Check Price and Availability of C592-1985, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C592-1985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-1985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-1985
  • 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 C592-1985 available by request