A0062331 Screening compound: 3,4,5-triethoxy-N-{[4-(4-fluorophenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0062331 Screening compound: 3,4,5-triethoxy-N-{[4-(4-fluorophenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0062331 Screening compound: 3,4,5-triethoxy-N-{[4-(4-fluorophenyl)-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 A0062331
3,4,5-triethoxy-N-{[4-(4-fluorophenyl)-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

A0062331

Molecular Formula

C27H29FN6O5S2 (C27 H29 FN6 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOc1cc(C(NCc(n2-c(cc3)ccc3F)nnc2SCC(Nc2nccs2)=O)=O)cc(OCC)c1OCC

InChI

InChI=1S/C27H29FN6O5S2/c1-4-37-20-13-17(14-21(38-5-2)24(20)39-6-3)25(36)30-15-22-32-33-27(34(22)19-9-7-18(28)8-10-19)41-16-23(35)31-26-29-11-12-40-26/h7-14H,4-6,15-16H2,1-3H3,(H,30,36)(H,29,31,35)

InChI Key

MQQUYDQDKSCXJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02112514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.7

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.528

Distribution Coefficient, logD

3.528

Water Solubility, LogSw

-3.82

Polar Surface Area

105.719

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

References: we are preparing a list of scientific research reports with A0062331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062331?
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What is the minimum amount of A0062331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062331
  • 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 A0062331 available by request