K781-2489 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

K781-2489 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
K781-2489 Screening compound: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-2489
2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

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

K781-2489

Molecular Formula

C17H21N3OS (C17 H21 N3 OS)

Compound Name

2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

IUPAC name

2-(1H-13-benzodiazol-2-ylsulfanyl)-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide

SMILES

O=C(CSc1nc(cccc2)c2[nH]1)NCCC1=CCCCC1

InChI

InChI=1S/C17H21N3OS/c21-16(18-11-10-13-6-2-1-3-7-13)12-22-17-19-14-8-4-5-9-15(14)20-17/h4-6,8-9H,1-3,7,10-12H2,(H,18,21)(H,19,20)

InChI Key

AYIYWYSSTVLXFG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03476016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.680

Distribution Coefficient, logD

2.675

Water Solubility, LogSw

-2.97

Polar Surface Area

42.485

Acid Dissociation Constant (pKa)

13.66

Base Dissociation Constant (pKb)

5.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

K781-2489 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)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K781-2489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2489?
Check Price and Availability of K781-2489, 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 K781-2489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-2489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-2489
  • 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 K781-2489 available by request