E216-5613 Screening compound: 1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide

E216-5613 Screening compound: 1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide
E216-5613 Screening compound: 1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-5613
1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-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

E216-5613

Molecular Formula

C26H33N3O3 (C26 H33 N3 O3)

Compound Name

1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide

IUPAC name

1-(2-ethyl-34-dihydro-2H-14-benzoxazine-4-carbonyl)-N-[2-(2-methylphenyl)ethyl]piperidine-4-carboxamide

SMILES

CCC(C1)Oc(cccc2)c2N1C(N(CC1)CCC1C(NCCc1c(C)cccc1)=O)=O

InChI

InChI=1S/C26H33N3O3/c1-3-22-18-29(23-10-6-7-11-24(23)32-22)26(31)28-16-13-21(14-17-28)25(30)27-15-12-20-9-5-4-8-19(20)2/h4-11,21-22H,3,12-18H2,1-2H3,(H,27,30)/t22-/m1/s1

InChI Key

XMYGRELGBNUREI-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14848375

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.483

Distribution Coefficient, logD

4.483

Water Solubility, LogSw

-4.16

Polar Surface Area

48.855

Acid Dissociation Constant (pKa)

13.94

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

E216-5613 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

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

CORONAVIRUS Library (20774 compounds)

Human Receptors Annotated Library (5376 compounds)

PLpro Library (6343 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E216-5613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5613?
Check Price and Availability of E216-5613, 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 E216-5613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5613
  • 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 E216-5613 available by request