E589-1776 Screening compound: 2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide

E589-1776 Screening compound: 2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide
E589-1776 Screening compound: 2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-1776
2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide

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

E589-1776

Molecular Formula

C21H25N3O5S2 (C21 H25 N3 O5 S2)

Compound Name

2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide

IUPAC name

2-{6-[(4-methylpiperidin-1-yl)sulfonyl]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl}-N-[(thiophen-2-yl)methyl]acetamide

SMILES

CC(CC1)CCN1S(c(cc1)cc(N2CC(NCc3cccs3)=O)c1OCC2=O)(=O)=O

InChI

InChI=1S/C21H25N3O5S2/c1-15-6-8-23(9-7-15)31(27,28)17-4-5-19-18(11-17)24(21(26)14-29-19)13-20(25)22-12-16-3-2-10-30-16/h2-5,10-11,15H,6-9,12-14H2,1H3,(H,22,25)

InChI Key

PGXPKXHGVCLIDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14900534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.601

Distribution Coefficient, logD

2.601

Water Solubility, LogSw

-3.13

Polar Surface Area

81.269

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

E589-1776 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E589-1776 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-1776?
Check Price and Availability of E589-1776, 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 E589-1776 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-1776
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-1776
  • 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 E589-1776 available by request