5417-0754 Screening compound: 2-(benzylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole

5417-0754 Screening compound: 2-(benzylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole
5417-0754 Screening compound: 2-(benzylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 5417-0754
2-(benzylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole

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

5417-0754

Molecular Formula

C20H17N3S (C20 H17 N3 S)

Compound Name

2-(benzylsulfanyl)-1-[(pyridin-2-yl)methyl]-1H-1,3-benzodiazole

IUPAC name

n/a

SMILES

C(c1ncccc1)n1c(SCc2ccccc2)nc2c1cccc2

InChI

InChI=1S/C20H17N3S/c1-2-8-16(9-3-1)15-24-20-22-18-11-4-5-12-19(18)23(20)14-17-10-6-7-13-21-17/h1-13H,14-15H2

InChI Key

VSGUHKUROHVBAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03196881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.44

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.371

Distribution Coefficient, logD

4.202

Water Solubility, LogSw

-4.54

Polar Surface Area

20.020

Acid Dissociation Constant (pKa)

24.22

Base Dissociation Constant (pKb)

7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

5417-0754 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 5417-0754 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5417-0754?
Check Price and Availability of 5417-0754, 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 5417-0754 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5417-0754
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5417-0754
  • 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 5417-0754 available by request