E539-0125 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)butanamide

E539-0125 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)butanamide
E539-0125 Screening compound: 4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0125
4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)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

E539-0125

Molecular Formula

C15H20N2O2S (C15 H20 N2 O2 S)

Compound Name

4-(3,4-dihydro-2H-1,4-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)butanamide

IUPAC name

4-(34-dihydro-2H-14-benzothiazin-4-yl)-4-oxo-N-(propan-2-yl)butanamide

SMILES

CC(C)NC(CCC(N1c(cccc2)c2SCC1)=O)=O

InChI

InChI=1S/C15H20N2O2S/c1-11(2)16-14(18)7-8-15(19)17-9-10-20-13-6-4-3-5-12(13)17/h3-6,11H,7-10H2,1-2H3,(H,16,18)

InChI Key

IHJDPUKEGPIPSB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14897084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

1.673

Water Solubility, LogSw

-2.22

Polar Surface Area

38.741

Acid Dissociation Constant (pKa)

15.27

Base Dissociation Constant (pKb)

1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.70

E539-0125 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with E539-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0125?
Check Price and Availability of E539-0125, 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 E539-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0125
  • 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 E539-0125 available by request