C797-1659 Screening compound: 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-N~4~-(4-methylbenzyl)-4-piperidinecarboxamide

C797-1659 Screening compound: 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-N~4~-(4-methylbenzyl)-4-piperidinecarboxamide
C797-1659 Screening compound: 1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-N~4~-(4-methylbenzyl)-4-piperidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-1659
1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-N~4~-(4-methylbenzyl)-4-piperidinecarboxamide

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

C797-1659

Molecular Formula

C26H31N3O3S (C26 H31 N3 O3 S)

Compound Name

1-[4-ethyl-5-(4-methylphenyl)-1,1-dioxo-1H-1lambda~6~-isothiazol-3-yl]-N~4~-(4-methylbenzyl)-4-piperidinecarboxamide

IUPAC name

1-[4-ethyl-5-(4-methylphenyl)-11-dioxo-1lambda62-thiazol-3-yl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

SMILES

CCC(C(N(CC1)CCC1C(NCc1ccc(C)cc1)=O)=N1)=C(c2ccc(C)cc2)S1(=O)=O

InChI

InChI=1S/C26H31N3O3S/c1-4-23-24(21-11-7-19(3)8-12-21)33(31,32)28-25(23)29-15-13-22(14-16-29)26(30)27-17-20-9-5-18(2)6-10-20/h5-12,22H,4,13-17H2,1-3H3,(H,27,30)

InChI Key

QKOCPUUSWUYCDX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14798855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.62

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

4.220

Distribution Coefficient, logD

4.220

Water Solubility, LogSw

-3.98

Polar Surface Area

67.544

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

C797-1659 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 C797-1659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-1659?
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What is the minimum amount of C797-1659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-1659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-1659
  • 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 C797-1659 available by request