8016-1046 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

8016-1046 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
8016-1046 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1046
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

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

8016-1046

Molecular Formula

C19H19N3O4S (C19 H19 N3 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-[(5-ethoxy-1H-13-benzodiazol-2-yl)sulfanyl]acetamide

SMILES

CCOc(cc1)cc2c1[nH]c(SCC(NCc(cc1)cc3c1OCO3)=O)n2

InChI

InChI=1S/C19H19N3O4S/c1-2-24-13-4-5-14-15(8-13)22-19(21-14)27-10-18(23)20-9-12-3-6-16-17(7-12)26-11-25-16/h3-8H,2,9-11H2,1H3,(H,20,23)(H,21,22)

InChI Key

ZREJMSQGHPOFBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.878

Distribution Coefficient, logD

2.866

Water Solubility, LogSw

-3.31

Polar Surface Area

66.691

Acid Dissociation Constant (pKa)

13.64

Base Dissociation Constant (pKb)

5.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

8016-1046 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Antibacterial Compounds Library (13827 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
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8016-1046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1046?
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What is the minimum amount of 8016-1046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1046
  • 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 8016-1046 available by request