S517-0519 Screening compound: 1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

S517-0519 Screening compound: 1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
S517-0519 Screening compound: 1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0519
1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

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

S517-0519

Molecular Formula

C16H22N4O2 (C16 H22 N4 O2)

Compound Name

1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

IUPAC name

1-(furan-3-carbonyl)-4-{[4-(propan-2-yl)-4H-124-triazol-3-yl]methyl}piperidine

SMILES

CC(C)n1c(CC(CC2)CCN2C(c2cocc2)=O)nnc1

InChI

InChI=1S/C16H22N4O2/c1-12(2)20-11-17-18-15(20)9-13-3-6-19(7-4-13)16(21)14-5-8-22-10-14/h5,8,10-13H,3-4,6-7,9H2,1-2H3

InChI Key

CBOBZHXKEAFBKG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.629

Distribution Coefficient, logD

1.616

Water Solubility, LogSw

-1.82

Polar Surface Area

50.814

Acid Dissociation Constant (pKa)

18.76

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.25

S517-0519 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S517-0519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0519?
Check Price and Availability of S517-0519, 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 S517-0519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0519
  • 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 S517-0519 available by request