S259-4040 Screening compound: N~2~-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidyl}-3-methyl-2-thiophenecarboxamide

S259-4040 Screening compound: N~2~-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidyl}-3-methyl-2-thiophenecarboxamide
S259-4040 Screening compound: N~2~-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidyl}-3-methyl-2-thiophenecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S259-4040
N~2~-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidyl}-3-methyl-2-thiophenecarboxamide

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

S259-4040

Molecular Formula

C17H23N3O2S (C17 H23 N3 O2 S)

Compound Name

N~2~-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-piperidyl}-3-methyl-2-thiophenecarboxamide

IUPAC name

N-{1-[(35-dimethyl-12-oxazol-4-yl)methyl]piperidin-3-yl}-3-methylthiophene-2-carboxamide

SMILES

Cc1c(C(NC2CN(Cc3c(C)onc3C)CCC2)=O)scc1

InChI

InChI=1S/C17H23N3O2S/c1-11-6-8-23-16(11)17(21)18-14-5-4-7-20(9-14)10-15-12(2)19-22-13(15)3/h6,8,14H,4-5,7,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1

InChI Key

SIRJHACNNRLPID-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD28042103

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.353

Distribution Coefficient, logD

0.925

Water Solubility, LogSw

-2.58

Polar Surface Area

50.907

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.94

S259-4040 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S259-4040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S259-4040?
Check Price and Availability of S259-4040, 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 S259-4040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S259-4040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S259-4040
  • 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 S259-4040 available by request