K894-0646 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxamide

K894-0646 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxamide
K894-0646 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K894-0646
N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-1,3-benzodiazole-5-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

K894-0646

Molecular Formula

C22H22FN3O (C22 H22 FN3 O)

Compound Name

N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-1,3-benzodiazole-5-carboxamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(3-fluorophenyl)-1H-13-benzodiazole-5-carboxamide

SMILES

O=C(c(cc1)cc(nc2)c1n2-c1cccc(F)c1)NCCC1=CCCCC1

InChI

InChI=1S/C22H22FN3O/c23-18-7-4-8-19(14-18)26-15-25-20-13-17(9-10-21(20)26)22(27)24-12-11-16-5-2-1-3-6-16/h4-5,7-10,13-15H,1-3,6,11-12H2,(H,24,27)

InChI Key

RAVPVGDWKQOMQQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15111482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.010

Distribution Coefficient, logD

4.009

Water Solubility, LogSw

-4.27

Polar Surface Area

35.329

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

4.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

K894-0646 in Drug Discovery

Included in Screening Libraries

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

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K894-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K894-0646?
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What is the minimum amount of K894-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K894-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K894-0646
  • 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 K894-0646 available by request