D336-0514 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2,2-dimethylpropanamide

D336-0514 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2,2-dimethylpropanamide
D336-0514 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2,2-dimethylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0514
N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2,2-dimethylpropanamide

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

D336-0514

Molecular Formula

C22H23N3O2S2 (C22 H23 N3 O2 S2)

Compound Name

N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2,2-dimethylpropanamide

IUPAC name

N-(2-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)-22-dimethylpropanamide

SMILES

CC(C)(C)C(Nc(cc1)cc2c1nc(SCC(N(CC1)c3c1cccc3)=O)s2)=O

InChI

InChI=1S/C22H23N3O2S2/c1-22(2,3)20(27)23-15-8-9-16-18(12-15)29-21(24-16)28-13-19(26)25-11-10-14-6-4-5-7-17(14)25/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)

InChI Key

JZKHXOKXJAMZCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.830

Distribution Coefficient, logD

4.830

Water Solubility, LogSw

-4.44

Polar Surface Area

47.834

Acid Dissociation Constant (pKa)

11.26

Base Dissociation Constant (pKb)

1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D336-0514 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D336-0514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0514?
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What is the minimum amount of D336-0514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0514
  • 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 D336-0514 available by request