8016-5379 Screening compound: ethyl 1-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-3-carboxylate

8016-5379 Screening compound: ethyl 1-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-3-carboxylate
8016-5379 Screening compound: ethyl 1-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5379
ethyl 1-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-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

8016-5379

Molecular Formula

C21H30N2O5S (C21 H30 N2 O5 S)

Compound Name

ethyl 1-({[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-3-carboxylate

IUPAC name

ethyl 1-({[3-(ethoxycarbonyl)-4567-tetrahydro-1-benzothiophen-2-yl]carbamoyl}methyl)piperidine-3-carboxylate

SMILES

CCOC(C1CN(CC(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=O)CCC1)=O

InChI

InChI=1S/C21H30N2O5S/c1-3-27-20(25)14-8-7-11-23(12-14)13-17(24)22-19-18(21(26)28-4-2)15-9-5-6-10-16(15)29-19/h14H,3-13H2,1-2H3,(H,22,24)/t14-/m0/s1

InChI Key

NTMHOZMLZDOMDI-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD05857170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.691

Distribution Coefficient, logD

0.609

Water Solubility, LogSw

-4.02

Polar Surface Area

68.276

Acid Dissociation Constant (pKa)

3.47

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

8016-5379 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with 8016-5379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5379?
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What is the minimum amount of 8016-5379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5379
  • 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 8016-5379 available by request