8016-5378 Screening compound: ethyl 2-{[2-(4-benzylpiperidino)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

8016-5378 Screening compound: ethyl 2-{[2-(4-benzylpiperidino)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
8016-5378 Screening compound: ethyl 2-{[2-(4-benzylpiperidino)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5378
ethyl 2-{[2-(4-benzylpiperidino)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

8016-5378

Molecular Formula

C25H32N2O3S (C25 H32 N2 O3 S)

Compound Name

ethyl 2-{[2-(4-benzylpiperidino)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-(4-benzylpiperidin-1-yl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CN2CCC(Cc3ccccc3)CC2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C25H32N2O3S/c1-2-30-25(29)23-20-10-6-7-11-21(20)31-24(23)26-22(28)17-27-14-12-19(13-15-27)16-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,26,28)

InChI Key

SAXXZXDOGDCOQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.823

Distribution Coefficient, logD

3.556

Water Solubility, LogSw

-5.48

Polar Surface Area

47.317

Acid Dissociation Constant (pKa)

4.29

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.00

8016-5378 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8016-5378 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5378?
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What is the minimum amount of 8016-5378 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5378
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5378
  • 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 8016-5378 available by request