E216-5397 Screening compound: 4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

E216-5397 Screening compound: 4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
E216-5397 Screening compound: 4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound E216-5397
4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

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

E216-5397

Molecular Formula

C29H38N4O3 (C29 H38 N4 O3)

Compound Name

4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine

IUPAC name

4-{4-[4-(25-dimethylphenyl)piperazine-1-carbonyl]piperidine-1-carbonyl}-2-ethyl-34-dihydro-2H-14-benzoxazine

SMILES

CCC(C1)Oc(cccc2)c2N1C(N(CC1)CCC1C(N(CC1)CCN1c1c(C)ccc(C)c1)=O)=O

InChI

InChI=1S/C29H38N4O3/c1-4-24-20-33(25-7-5-6-8-27(25)36-24)29(35)32-13-11-23(12-14-32)28(34)31-17-15-30(16-18-31)26-19-21(2)9-10-22(26)3/h5-10,19,23-24H,4,11-18,20H2,1-3H3/t24-/m1/s1

InChI Key

OTIBKJZBCHOKKW-XMMPIXPASA-N

MDL Number (MFCD)

MFCD14848275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.063

Distribution Coefficient, logD

5.063

Water Solubility, LogSw

-4.62

Polar Surface Area

44.208

Acid Dissociation Constant (pKa)

23.62

Base Dissociation Constant (pKb)

5.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

51.70

E216-5397 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E216-5397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E216-5397?
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What is the minimum amount of E216-5397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E216-5397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E216-5397
  • 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 E216-5397 available by request