E015-0472 Screening compound: 4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide

E015-0472 Screening compound: 4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide
E015-0472 Screening compound: 4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E015-0472
4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide

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

E015-0472

Molecular Formula

C18H19ClN2O3S (C18 H19 ClN2 O3 S)

Compound Name

4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide

IUPAC name

4-(6-chloro-2-methyl-34-dihydro-2H-14-benzoxazin-4-yl)-4-oxo-N-[(thiophen-2-yl)methyl]butanamide

SMILES

CC(C1)Oc(ccc(Cl)c2)c2N1C(CCC(NCc1cccs1)=O)=O

InChI

InChI=1S/C18H19ClN2O3S/c1-12-11-21(15-9-13(19)4-5-16(15)24-12)18(23)7-6-17(22)20-10-14-3-2-8-25-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,22)/t12-/m1/s1

InChI Key

NQERLTNVLBVGQQ-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14838166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.88

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.050

Distribution Coefficient, logD

3.050

Water Solubility, LogSw

-3.54

Polar Surface Area

47.562

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

-1.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

E015-0472 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS MPO Library (28609 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:
  • Nervous system

References: we are preparing a list of scientific research reports with E015-0472 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E015-0472?
Check Price and Availability of E015-0472, 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 E015-0472 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E015-0472
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E015-0472
  • 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 E015-0472 available by request