C122-0658 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C122-0658 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C122-0658 Screening compound: 4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C122-0658
4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-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

C122-0658

Molecular Formula

C23H24ClFN2O2S (C23 H24 ClFN2 O2 S)

Compound Name

4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

4-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methylcyclohexyl)-3-oxo-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

CC(CCCC1)C1NC(c(cc1)cc(N2Cc(ccc(F)c3)c3Cl)c1SCC2=O)=O

InChI

InChI=1S/C23H24ClFN2O2S/c1-14-4-2-3-5-19(14)26-23(29)15-7-9-21-20(10-15)27(22(28)13-30-21)12-16-6-8-17(25)11-18(16)24/h6-11,14,19H,2-5,12-13H2,1H3,(H,26,29)

InChI Key

WOVJTHIJSCHMGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04062879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.97

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.345

Distribution Coefficient, logD

5.345

Water Solubility, LogSw

-5.88

Polar Surface Area

40.148

Acid Dissociation Constant (pKa)

15.36

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.10

C122-0658 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C122-0658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C122-0658?
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What is the minimum amount of C122-0658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C122-0658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C122-0658
  • 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 C122-0658 available by request