D336-0229 Screening compound: 3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)butanamide

D336-0229 Screening compound: 3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)butanamide
D336-0229 Screening compound: 3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0229
3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-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

D336-0229

Molecular Formula

C18H23N3O2S2 (C18 H23 N3 O2 S2)

Compound Name

3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)butanamide

IUPAC name

3-methyl-N-(2-{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}-13-benzothiazol-6-yl)butanamide

SMILES

CC(C)CC(Nc(cc1)cc2c1nc(SCC(N1CCCC1)=O)s2)=O

InChI

InChI=1S/C18H23N3O2S2/c1-12(2)9-16(22)19-13-5-6-14-15(10-13)25-18(20-14)24-11-17(23)21-7-3-4-8-21/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H,19,22)

InChI Key

LPHMWJCAMVGFMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.982

Distribution Coefficient, logD

3.982

Water Solubility, LogSw

-3.99

Polar Surface Area

48.956

Acid Dissociation Constant (pKa)

11.38

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

D336-0229 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Targeted Diversity Library (40567 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D336-0229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0229?
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What is the minimum amount of D336-0229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0229
  • 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 D336-0229 available by request