8104-04354 Screening compound: 4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-1,2,5-oxadiazole-3-carboxamide

8104-04354 Screening compound: 4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-1,2,5-oxadiazole-3-carboxamide
8104-04354 Screening compound: 4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-1,2,5-oxadiazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8104-04354
4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-1,2,5-oxadiazole-3-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

8104-04354

Molecular Formula

C20H22BrN5O4 (C20 H22 BrN5 O4)

Compound Name

4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-1,2,5-oxadiazole-3-carboxamide

IUPAC name

4-amino-N-[2-({[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methyl}amino)ethyl]-125-oxadiazole-3-carboxamide

SMILES

COc1cc(CNCCNC(c2nonc2N)=O)cc(Br)c1OCc1ccccc1

InChI

InChI=1S/C20H22BrN5O4/c1-28-16-10-14(9-15(21)18(16)29-12-13-5-3-2-4-6-13)11-23-7-8-24-20(27)17-19(22)26-30-25-17/h2-6,9-10,23H,7-8,11-12H2,1H3,(H2,22,26)(H,24,27)

InChI Key

XIWCJKXPVDSZRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07406515

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

476.33

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.560

Distribution Coefficient, logD

0.376

Water Solubility, LogSw

-3.09

Polar Surface Area

108.488

Acid Dissociation Constant (pKa)

14.03

Base Dissociation Constant (pKb)

9.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 8104-04354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8104-04354?
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What is the minimum amount of 8104-04354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8104-04354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8104-04354
  • 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 8104-04354 available by request