Y031-3529 Screening compound: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

Y031-3529 Screening compound: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
Y031-3529 Screening compound: 2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-3529
2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]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

Y031-3529

Molecular Formula

C20H19N3O4S (C20 H19 N3 O4 S)

Compound Name

2-(2H-1,3-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

IUPAC name

2-(2H-13-benzodioxol-5-yloxy)-N-[5-(3-phenylpropyl)-134-thiadiazol-2-yl]acetamide

SMILES

O=C(COc(cc1)cc2c1OCO2)Nc1nnc(CCCc2ccccc2)s1

InChI

InChI=1S/C20H19N3O4S/c24-18(12-25-15-9-10-16-17(11-15)27-13-26-16)21-20-23-22-19(28-20)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,21,23,24)

InChI Key

YVPNZTPDFSCADC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07152968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.518

Distribution Coefficient, logD

4.454

Water Solubility, LogSw

-4.50

Polar Surface Area

71.499

Acid Dissociation Constant (pKa)

8.20

Base Dissociation Constant (pKb)

-2.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

Y031-3529 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 Y031-3529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-3529?
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What is the minimum amount of Y031-3529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-3529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-3529
  • 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 Y031-3529 available by request