6040-0464 Screening compound: (2E)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,3-diphenylprop-2-enamide

6040-0464 Screening compound: (2E)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,3-diphenylprop-2-enamide
6040-0464 Screening compound: (2E)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,3-diphenylprop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6040-0464
(2E)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,3-diphenylprop-2-enamide

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

6040-0464

Molecular Formula

C25H21N3O2S (C25 H21 N3 O2 S)

Compound Name

(2E)-N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2,3-diphenylprop-2-enamide

IUPAC name

(2E)-N-{5-[(4-methoxyphenyl)methyl]-134-thiadiazol-2-yl}-23-diphenylprop-2-enamide

SMILES

COc1ccc(Cc2nnc(NC(/C(/c3ccccc3)=C/c3ccccc3)=O)s2)cc1

InChI

InChI=1S/C25H21N3O2S/c1-30-21-14-12-19(13-15-21)17-23-27-28-25(31-23)26-24(29)22(20-10-6-3-7-11-20)16-18-8-4-2-5-9-18/h2-16H,17H2,1H3,(H,26,28,29)

InChI Key

JOLDNTJGDFQJAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03637576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.787

Distribution Coefficient, logD

5.773

Water Solubility, LogSw

-5.62

Polar Surface Area

54.370

Acid Dissociation Constant (pKa)

8.87

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

6040-0464 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 6040-0464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6040-0464?
Check Price and Availability of 6040-0464, 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 6040-0464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6040-0464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6040-0464
  • 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 6040-0464 available by request