E216-0588 Screening compound: methyl 2-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate

E216-0588 Screening compound: methyl 2-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate
E216-0588 Screening compound: methyl 2-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-0588
methyl 2-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate

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

E216-0588

Molecular Formula

C24H27N3O5 (C24 H27 N3 O5)

Compound Name

methyl 2-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate

IUPAC name

methyl 2-[1-(2-methyl-34-dihydro-2H-14-benzoxazine-4-carbonyl)piperidine-4-amido]benzoate

SMILES

CC(C1)Oc(cccc2)c2N1C(N(CC1)CCC1C(Nc(cccc1)c1C(OC)=O)=O)=O

InChI

InChI=1S/C24H27N3O5/c1-16-15-27(20-9-5-6-10-21(20)32-16)24(30)26-13-11-17(12-14-26)22(28)25-19-8-4-3-7-18(19)23(29)31-2/h3-10,16-17H,11-15H2,1-2H3,(H,25,28)/t16-/m1/s1

InChI Key

MSNAAMWSFMXEEQ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD14847741

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.311

Distribution Coefficient, logD

3.242

Water Solubility, LogSw

-3.75

Polar Surface Area

67.973

Acid Dissociation Constant (pKa)

8.17

Base Dissociation Constant (pKb)

5.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

E216-0588 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

References: we are preparing a list of scientific research reports with E216-0588 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-0588?
Check Price and Availability of E216-0588, 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 E216-0588 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-0588
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-0588
  • 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 E216-0588 available by request