C699-0477 Screening compound: 4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C699-0477 Screening compound: 4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C699-0477 Screening compound: 4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C699-0477
4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3,4-dihydro-2H-1,4-benzothiazine-6-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

C699-0477

Molecular Formula

C26H28N2OS2 (C26 H28 N2 OS2)

Compound Name

4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

4-[(4-methylphenyl)methyl]-N-{2-[4-(methylsulfanyl)phenyl]ethyl}-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

Cc1ccc(CN2c(cc(cc3)C(NCCc(cc4)ccc4SC)=O)c3SCC2)cc1

InChI

InChI=1S/C26H28N2OS2/c1-19-3-5-21(6-4-19)18-28-15-16-31-25-12-9-22(17-24(25)28)26(29)27-14-13-20-7-10-23(30-2)11-8-20/h3-12,17H,13-16,18H2,1-2H3,(H,27,29)

InChI Key

HEFWCMFXOAFABP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.469

Distribution Coefficient, logD

5.469

Water Solubility, LogSw

-5.28

Polar Surface Area

27.056

Acid Dissociation Constant (pKa)

14.71

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

C699-0477 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C699-0477 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C699-0477?
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What is the minimum amount of C699-0477 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C699-0477
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C699-0477
  • 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 C699-0477 available by request