8013-0884 Screening compound: N-[2-(adamantan-1-yloxy)ethyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

8013-0884 Screening compound: N-[2-(adamantan-1-yloxy)ethyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
8013-0884 Screening compound: N-[2-(adamantan-1-yloxy)ethyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0884
N-[2-(adamantan-1-yloxy)ethyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

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

8013-0884

Molecular Formula

C21H26N2O2S2 (C21 H26 N2 O2 S2)

Compound Name

N-[2-(adamantan-1-yloxy)ethyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide

IUPAC name

N-[2-(adamantan-1-yloxy)ethyl]-2-(13-benzothiazol-2-ylsulfanyl)acetamide

SMILES

O=C(CSc1nc(cccc2)c2s1)NCCOC1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C21H26N2O2S2/c24-19(13-26-20-23-17-3-1-2-4-18(17)27-20)22-5-6-25-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16H,5-13H2,(H,22,24)

InChI Key

LPQIFNZKWWPYPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.146

Distribution Coefficient, logD

5.146

Water Solubility, LogSw

-5.34

Polar Surface Area

39.622

Acid Dissociation Constant (pKa)

14.76

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

8013-0884 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-0884 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0884?
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What is the minimum amount of 8013-0884 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0884
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0884
  • 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 8013-0884 available by request