D336-0091 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)cyclohexanecarboxamide

D336-0091 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
D336-0091 Screening compound: N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0091
N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)cyclohexanecarboxamide

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

D336-0091

Molecular Formula

C20H25N3O3S2 (C20 H25 N3 O3 S2)

Compound Name

N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)cyclohexanecarboxamide

IUPAC name

N-(2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)cyclohexanecarboxamide

SMILES

O=C(CSc1nc(ccc(NC(C2CCCCC2)=O)c2)c2s1)N1CCOCC1

InChI

InChI=1S/C20H25N3O3S2/c24-18(23-8-10-26-11-9-23)13-27-20-22-16-7-6-15(12-17(16)28-20)21-19(25)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,21,25)

InChI Key

BAUBSKJEPIBRFO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01205187

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.347

Distribution Coefficient, logD

3.347

Water Solubility, LogSw

-3.51

Polar Surface Area

56.633

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.00

D336-0091 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

PI3K-Targeted Library (17255 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D336-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0091?
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What is the minimum amount of D336-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0091
  • 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 D336-0091 available by request