C800-0744 Screening compound: 2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide

C800-0744 Screening compound: 2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide
C800-0744 Screening compound: 2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0744
2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-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

C800-0744

Molecular Formula

C26H27N3O2S (C26 H27 N3 O2 S)

Compound Name

2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-3,4-dihydro-2H-1,4-benzothiazine-4-carboxamide

IUPAC name

2-methyl-N-(4-{[2-(2-methylphenyl)ethyl]carbamoyl}phenyl)-34-dihydro-2H-14-benzothiazine-4-carboxamide

SMILES

CC(C1)Sc(cccc2)c2N1C(Nc(cc1)ccc1C(NCCc1c(C)cccc1)=O)=O

InChI

InChI=1S/C26H27N3O2S/c1-18-7-3-4-8-20(18)15-16-27-25(30)21-11-13-22(14-12-21)28-26(31)29-17-19(2)32-24-10-6-5-9-23(24)29/h3-14,19H,15-17H2,1-2H3,(H,27,30)(H,28,31)/t19-/m0/s1

InChI Key

FALHVGNYCYQNCC-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14799851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.485

Distribution Coefficient, logD

5.485

Water Solubility, LogSw

-5.32

Polar Surface Area

48.560

Acid Dissociation Constant (pKa)

12.25

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

C800-0744 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 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

References: we are preparing a list of scientific research reports with C800-0744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0744?
Check Price and Availability of C800-0744, 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 C800-0744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0744
  • 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 C800-0744 available by request