S544-0052 Screening compound: 3,5-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-1,2-oxazole

S544-0052 Screening compound: 3,5-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-1,2-oxazole
S544-0052 Screening compound: 3,5-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S544-0052
3,5-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-1,2-oxazole

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

S544-0052

Molecular Formula

C17H22N2O4S (C17 H22 N2 O4 S)

Compound Name

3,5-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-1,2-oxazole

IUPAC name

35-dimethyl-4-{[3-(2-phenoxyethyl)pyrrolidin-1-yl]sulfonyl}-12-oxazole

SMILES

Cc1noc(C)c1S(N1CC(CCOc2ccccc2)CC1)(=O)=O

InChI

InChI=1S/C17H22N2O4S/c1-13-17(14(2)23-18-13)24(20,21)19-10-8-15(12-19)9-11-22-16-6-4-3-5-7-16/h3-7,15H,8-12H2,1-2H3/t15-/m0/s1

InChI Key

QDMHOXYHCACGLN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD31990678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.690

Distribution Coefficient, logD

2.690

Water Solubility, LogSw

-2.90

Polar Surface Area

61.433

Acid Dissociation Constant (pKa)

25.15

Base Dissociation Constant (pKb)

-1.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.06

S544-0052 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S544-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S544-0052?
Check Price and Availability of S544-0052, 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 S544-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S544-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S544-0052
  • 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 S544-0052 available by request