D216-0545 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxamide

D216-0545 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxamide
D216-0545 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D216-0545
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-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

D216-0545

Molecular Formula

C24H27N3O5S (C24 H27 N3 O5 S)

Compound Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxamide

IUPAC name

N-(3-carbamoyl-4567-tetrahydro-1-benzothiophen-2-yl)-1-(23-dihydro-14-benzodioxine-6-carbonyl)piperidine-3-carboxamide

SMILES

NC(c1c(NC(C(CCC2)CN2C(c(cc2)cc3c2OCCO3)=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C24H27N3O5S/c25-21(28)20-16-5-1-2-6-19(16)33-23(20)26-22(29)15-4-3-9-27(13-15)24(30)14-7-8-17-18(12-14)32-11-10-31-17/h7-8,12,15H,1-6,9-11,13H2,(H2,25,28)(H,26,29)/t15-/m0/s1

InChI Key

STSQXYYPXUXWRW-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14814402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.566

Distribution Coefficient, logD

-0.273

Water Solubility, LogSw

-2.28

Polar Surface Area

89.508

Acid Dissociation Constant (pKa)

6.63

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

D216-0545 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Others
  • GPCR
Mechanism of action:
  • Epigenetic
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D216-0545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D216-0545?
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What is the minimum amount of D216-0545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D216-0545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D216-0545
  • 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 D216-0545 available by request