8018-3900 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]acetamide

8018-3900 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]acetamide
8018-3900 Screening compound: 2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-3900
2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]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

8018-3900

Molecular Formula

C22H23N5O5S (C22 H23 N5 O5 S)

Compound Name

2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]acetamide

IUPAC name

2-({5-[(2H-13-benzodioxol-5-yloxy)methyl]-4-methyl-4H-124-triazol-3-yl}sulfanyl)-N-[(4-acetamidophenyl)methyl]acetamide

SMILES

CC(Nc1ccc(CNC(CSc2nnc(COc(cc3)cc4c3OCO4)n2C)=O)cc1)=O

InChI

InChI=1S/C22H23N5O5S/c1-14(28)24-16-5-3-15(4-6-16)10-23-21(29)12-33-22-26-25-20(27(22)2)11-30-17-7-8-18-19(9-17)32-13-31-18/h3-9H,10-13H2,1-2H3,(H,23,29)(H,24,28)

InChI Key

XMKFYNSQVBRJPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658414

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.251

Distribution Coefficient, logD

1.251

Water Solubility, LogSw

-2.31

Polar Surface Area

98.375

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

1.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

8018-3900 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-3900 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-3900?
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What is the minimum amount of 8018-3900 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3900
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-3900
  • 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 8018-3900 available by request