E022-1030 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide

E022-1030 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide
E022-1030 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E022-1030
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-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

E022-1030

Molecular Formula

C19H18N2O4S (C19 H18 N2 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)butanamide

IUPAC name

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

SMILES

CCC(C(NCc(cc1)cc2c1OCO2)=O)N1Sc(cccc2)c2C1=O

InChI

InChI=1S/C19H18N2O4S/c1-2-14(21-19(23)13-5-3-4-6-17(13)26-21)18(22)20-10-12-7-8-15-16(9-12)25-11-24-15/h3-9,14H,2,10-11H2,1H3,(H,20,22)/t14-/m0/s1

InChI Key

NXUHNHXYBLGHTI-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14840637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.43

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

3.049

Distribution Coefficient, logD

3.049

Water Solubility, LogSw

-3.45

Polar Surface Area

57.913

Acid Dissociation Constant (pKa)

14.65

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

E022-1030 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E022-1030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E022-1030?
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What is the minimum amount of E022-1030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E022-1030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E022-1030
  • 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 E022-1030 available by request