S561-6139 Screening compound: 1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

S561-6139 Screening compound: 1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane
S561-6139 Screening compound: 1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S561-6139
1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

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

S561-6139

Molecular Formula

C16H17ClFN3O2 (C16 H17 ClFN3 O2)

Compound Name

1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

IUPAC name

1-(2-chloro-6-fluorobenzoyl)-2-(5-methyl-134-oxadiazol-2-yl)azepane

SMILES

Cc1nnc(C(CCCCC2)N2C(c(c(F)ccc2)c2Cl)=O)o1

InChI

InChI=1S/C16H17ClFN3O2/c1-10-19-20-15(23-10)13-8-3-2-4-9-21(13)16(22)14-11(17)6-5-7-12(14)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1

InChI Key

ITNOZTOEVHGSNY-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD30466090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.78

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.800

Distribution Coefficient, logD

2.800

Water Solubility, LogSw

-3.63

Polar Surface Area

46.655

Acid Dissociation Constant (pKa)

26.79

Base Dissociation Constant (pKb)

-3.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.75

S561-6139 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S561-6139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S561-6139?
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What is the minimum amount of S561-6139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S561-6139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S561-6139
  • 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 S561-6139 available by request