E532-0998 Screening compound: N~3~-(3-{[(2,3-dimethylcyclohexyl)amino]carbonyl}phenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

E532-0998 Screening compound: N~3~-(3-{[(2,3-dimethylcyclohexyl)amino]carbonyl}phenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
E532-0998 Screening compound: N~3~-(3-{[(2,3-dimethylcyclohexyl)amino]carbonyl}phenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E532-0998
N~3~-(3-{[(2,3-dimethylcyclohexyl)amino]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

E532-0998

Molecular Formula

C21H28N2O3S (C21 H28 N2 O3 S)

Compound Name

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

IUPAC name

n/a

SMILES

CC(CCC1)C(C)C1NC(c1cccc(NC(C2=C(C)OCCS2)=O)c1)=O

InChI

InChI=1S/C21H28N2O3S/c1-13-6-4-9-18(14(13)2)23-20(24)16-7-5-8-17(12-16)22-21(25)19-15(3)26-10-11-27-19/h5,7-8,12-14,18H,4,6,9-11H2,1-3H3,(H,22,25)(H,23,24)

InChI Key

MCYZFHKBOIVVFE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14895612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.950

Distribution Coefficient, logD

2.944

Water Solubility, LogSw

-3.50

Polar Surface Area

56.129

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

13.00

E532-0998 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E532-0998 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E532-0998?
Check Price and Availability of E532-0998, 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 E532-0998 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E532-0998
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E532-0998
  • 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 E532-0998 available by request