C592-0456 Screening compound: 2-fluoro-N-{[4-phenyl-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

C592-0456 Screening compound: 2-fluoro-N-{[4-phenyl-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
C592-0456 Screening compound: 2-fluoro-N-{[4-phenyl-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-0456
2-fluoro-N-{[4-phenyl-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-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

C592-0456

Molecular Formula

C21H17FN6O2S2 (C21 H17 FN6 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(CNC(c(cccc2)c2F)=O)n1-c1ccccc1)Nc1nccs1

InChI

InChI=1S/C21H17FN6O2S2/c22-16-9-5-4-8-15(16)19(30)24-12-17-26-27-21(28(17)14-6-2-1-3-7-14)32-13-18(29)25-20-23-10-11-31-20/h1-11H,12-13H2,(H,24,30)(H,23,25,29)

InChI Key

DZCVSEWRCHSUKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04384228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.919

Distribution Coefficient, logD

2.918

Water Solubility, LogSw

-3.78

Polar Surface Area

84.001

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

C592-0456 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C592-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-0456?
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What is the minimum amount of C592-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-0456
  • 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 C592-0456 available by request