E532-0048 Screening compound: N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

E532-0048 Screening compound: N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
E532-0048 Screening compound: N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E532-0048
N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

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

E532-0048

Molecular Formula

C24H27N3O4S (C24 H27 N3 O4 S)

Compound Name

N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

N-{2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl}-2-methyl-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc(cccc2)c2C(N(CC2)CCN2c(cc2)ccc2OC)=O)=O)SCCO1

InChI

InChI=1S/C24H27N3O4S/c1-17-22(32-16-15-31-17)23(28)25-21-6-4-3-5-20(21)24(29)27-13-11-26(12-14-27)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,25,28)

InChI Key

GDKZNRNQSGLJIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14895452

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.661

Distribution Coefficient, logD

1.853

Water Solubility, LogSw

-3.46

Polar Surface Area

58.355

Acid Dissociation Constant (pKa)

6.67

Base Dissociation Constant (pKb)

2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E532-0048 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with E532-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E532-0048?
Check Price and Availability of E532-0048, 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 E532-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E532-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E532-0048
  • 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 E532-0048 available by request