C592-3454 Screening compound: N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

C592-3454 Screening compound: N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
C592-3454 Screening compound: N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3454
N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

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

C592-3454

Molecular Formula

C23H20FN5O2S2 (C23 H20 FN5 O2 S2)

Compound Name

N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

IUPAC name

N-{[5-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(3-methylphenyl)-4H-124-triazol-3-yl]methyl}thiophene-2-carboxamide

SMILES

Cc1cccc(-n2c(SCC(Nc(cc3)ccc3F)=O)nnc2CNC(c2cccs2)=O)c1

InChI

InChI=1S/C23H20FN5O2S2/c1-15-4-2-5-18(12-15)29-20(13-25-22(31)19-6-3-11-32-19)27-28-23(29)33-14-21(30)26-17-9-7-16(24)8-10-17/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)

InChI Key

ITDWJDFZMBXJNX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04415768

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.925

Distribution Coefficient, logD

3.925

Water Solubility, LogSw

-3.94

Polar Surface Area

74.541

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

References: we are preparing a list of scientific research reports with C592-3454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3454?
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What is the minimum amount of C592-3454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3454
  • 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 C592-3454 available by request