C797-1661 Screening compound: 4-ethyl-5-(4-methylphenyl)-3-{4-[(3-methylpiperidino)carbonyl]piperidino}-1H-1lambda~6~-isothiazole-1,1-dione

C797-1661 Screening compound: 4-ethyl-5-(4-methylphenyl)-3-{4-[(3-methylpiperidino)carbonyl]piperidino}-1H-1lambda~6~-isothiazole-1,1-dione
C797-1661 Screening compound: 4-ethyl-5-(4-methylphenyl)-3-{4-[(3-methylpiperidino)carbonyl]piperidino}-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C797-1661
4-ethyl-5-(4-methylphenyl)-3-{4-[(3-methylpiperidino)carbonyl]piperidino}-1H-1lambda~6~-isothiazole-1,1-dione

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

C797-1661

Molecular Formula

C24H33N3O3S (C24 H33 N3 O3 S)

Compound Name

4-ethyl-5-(4-methylphenyl)-3-{4-[(3-methylpiperidino)carbonyl]piperidino}-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

4-ethyl-5-(4-methylphenyl)-3-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-1lambda62-thiazole-11-dione

SMILES

CCC(C(N(CC1)CCC1C(N1CC(C)CCC1)=O)=N1)=C(c2ccc(C)cc2)S1(=O)=O

InChI

InChI=1S/C24H33N3O3S/c1-4-21-22(19-9-7-17(2)8-10-19)31(29,30)25-23(21)26-14-11-20(12-15-26)24(28)27-13-5-6-18(3)16-27/h7-10,18,20H,4-6,11-16H2,1-3H3/t18-/m0/s1

InChI Key

TWXOTFTXTDCEEI-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14798857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.025

Distribution Coefficient, logD

4.025

Water Solubility, LogSw

-3.87

Polar Surface Area

59.712

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.30

C797-1661 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 C797-1661 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C797-1661?
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What is the minimum amount of C797-1661 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C797-1661
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C797-1661
  • 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 C797-1661 available by request