Y040-5176 Screening compound: N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxamide

Y040-5176 Screening compound: N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxamide
Y040-5176 Screening compound: N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5176
N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-1,3-benzothiazole-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

Y040-5176

Molecular Formula

C17H13F3N2O2S (C17 H13 F3 N2 O2 S)

Compound Name

N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-1,3-benzothiazole-6-carboxamide

IUPAC name

N-[(2-methoxyphenyl)methyl]-2-(trifluoromethyl)-13-benzothiazole-6-carboxamide

SMILES

COc1c(CNC(c(cc2)cc3c2nc(C(F)(F)F)s3)=O)cccc1

InChI

InChI=1S/C17H13F3N2O2S/c1-24-13-5-3-2-4-11(13)9-21-15(23)10-6-7-12-14(8-10)25-16(22-12)17(18,19)20/h2-8H,9H2,1H3,(H,21,23)

InChI Key

GEXZDMBUUQRQDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12207650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.223

Distribution Coefficient, logD

4.223

Water Solubility, LogSw

-4.38

Polar Surface Area

42.003

Acid Dissociation Constant (pKa)

11.82

Base Dissociation Constant (pKb)

-3.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

Y040-5176 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y040-5176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5176?
Check Price and Availability of Y040-5176, 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 Y040-5176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5176
  • 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 Y040-5176 available by request