C797-0046 Screening compound: 1-(6-bromo-1,3-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide

C797-0046 Screening compound: 1-(6-bromo-1,3-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide
C797-0046 Screening compound: 1-(6-bromo-1,3-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-0046
1-(6-bromo-1,3-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide

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

C797-0046

Molecular Formula

C22H24BrN3OS2 (C22 H24 BrN3 OS2)

Compound Name

1-(6-bromo-1,3-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide

IUPAC name

1-(6-bromo-13-benzothiazol-2-yl)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidine-4-carboxamide

SMILES

CSc1ccc(CCNC(C(CC2)CCN2c2nc(ccc(Br)c3)c3s2)=O)cc1

InChI

InChI=1S/C22H24BrN3OS2/c1-28-18-5-2-15(3-6-18)8-11-24-21(27)16-9-12-26(13-10-16)22-25-19-7-4-17(23)14-20(19)29-22/h2-7,14,16H,8-13H2,1H3,(H,24,27)

InChI Key

LFJPOKXTJYVUIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14797808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.457

Distribution Coefficient, logD

5.454

Water Solubility, LogSw

-5.38

Polar Surface Area

37.481

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

10.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

C797-0046 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C797-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-0046?
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What is the minimum amount of C797-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-0046
  • 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 C797-0046 available by request