C782-0096 Screening compound: N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C782-0096 Screening compound: N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
C782-0096 Screening compound: N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C782-0096
N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)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

C782-0096

Molecular Formula

C22H24BrN3O2S (C22 H24 BrN3 O2 S)

Compound Name

N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

IUPAC name

N-(4-bromo-3-methylphenyl)-1-(6-ethoxy-13-benzothiazol-2-yl)piperidine-4-carboxamide

SMILES

CCOc(cc1)cc2c1nc(N(CC1)CCC1C(Nc(cc1)cc(C)c1Br)=O)s2

InChI

InChI=1S/C22H24BrN3O2S/c1-3-28-17-5-7-19-20(13-17)29-22(25-19)26-10-8-15(9-11-26)21(27)24-16-4-6-18(23)14(2)12-16/h4-7,12-13,15H,3,8-11H2,1-2H3,(H,24,27)

InChI Key

PRFJFXABONSHJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14793863

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.767

Distribution Coefficient, logD

5.762

Water Solubility, LogSw

-5.42

Polar Surface Area

43.441

Acid Dissociation Constant (pKa)

10.46

Base Dissociation Constant (pKb)

5.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

C782-0096 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C782-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C782-0096?
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What is the minimum amount of C782-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C782-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C782-0096
  • 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 C782-0096 available by request