D216-0546 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-carboxamide

D216-0546 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-carboxamide
D216-0546 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D216-0546
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-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

D216-0546

Molecular Formula

C21H29N3O3S (C21 H29 N3 O3 S)

Compound Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-carboxamide

IUPAC name

N-(3-carbamoyl-4567-tetrahydro-1-benzothiophen-2-yl)-1-cyclopentanecarbonylpiperidine-3-carboxamide

SMILES

NC(c1c(NC(C(CCC2)CN2C(C2CCCC2)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C21H29N3O3S/c22-18(25)17-15-9-3-4-10-16(15)28-20(17)23-19(26)14-8-5-11-24(12-14)21(27)13-6-1-2-7-13/h13-14H,1-12H2,(H2,22,25)(H,23,26)/t14-/m0/s1

InChI Key

LHPDAGALFGWNNY-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14814403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.792

Distribution Coefficient, logD

0.953

Water Solubility, LogSw

-2.51

Polar Surface Area

74.243

Acid Dissociation Constant (pKa)

6.63

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

D216-0546 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Soluble Diversity Library (15920 compounds)

Targeted Diversity Library (40567 compounds)

Akt-Targeted Library (14764 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D216-0546 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D216-0546?
Check Price and Availability of D216-0546, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D216-0546 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D216-0546
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D216-0546
  • 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 D216-0546 available by request