Y042-4293 Screening compound: N-(1,3-benzodioxol-5-yl)-4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]butanamide

Y042-4293 Screening compound: N-(1,3-benzodioxol-5-yl)-4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]butanamide
Y042-4293 Screening compound: N-(1,3-benzodioxol-5-yl)-4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-4293
N-(1,3-benzodioxol-5-yl)-4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]butanamide

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

Y042-4293

Molecular Formula

C18H16N2O4S (C18 H16 N2 O4 S)

Compound Name

N-(1,3-benzodioxol-5-yl)-4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]butanamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-4-(3-oxo-23-dihydro-12-benzothiazol-2-yl)butanamide

SMILES

O=C(CCCN1Sc(cccc2)c2C1=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C18H16N2O4S/c21-17(19-12-7-8-14-15(10-12)24-11-23-14)6-3-9-20-18(22)13-4-1-2-5-16(13)25-20/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,19,21)

InChI Key

PEZNFHSJEOCBCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13757534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.089

Distribution Coefficient, logD

2.089

Water Solubility, LogSw

-3.14

Polar Surface Area

57.870

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

3.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

Y042-4293 in Drug Discovery

Included in Screening Libraries

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

NOTUM (Wnt signaling) Library (3881 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-4293 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-4293?
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What is the minimum amount of Y042-4293 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-4293
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-4293
  • 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 Y042-4293 available by request