C699-0452 Screening compound: 4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C699-0452 Screening compound: 4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C699-0452 Screening compound: 4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C699-0452
4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)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

C699-0452

Molecular Formula

C25H33N3OS (C25 H33 N3 OS)

Compound Name

4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

4-[(4-methylphenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

CC1N(CCNC(c(cc2)cc3c2SCCN3Cc2ccc(C)cc2)=O)CCCC1

InChI

InChI=1S/C25H33N3OS/c1-19-6-8-21(9-7-19)18-28-15-16-30-24-11-10-22(17-23(24)28)25(29)26-12-14-27-13-4-3-5-20(27)2/h6-11,17,20H,3-5,12-16,18H2,1-2H3,(H,26,29)/t20-/m0/s1

InChI Key

OIXOKOHSJIOSFC-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14784290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.62

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.054

Distribution Coefficient, logD

2.821

Water Solubility, LogSw

-4.06

Polar Surface Area

30.489

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

8.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

C699-0452 in Drug Discovery

Included in Screening Libraries

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

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C699-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C699-0452?
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What is the minimum amount of C699-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C699-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C699-0452
  • 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 C699-0452 available by request