S828-3451 Screening compound: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-difluoropyrrolidin-2-yl}-5-methyl-1,3,4-oxadiazole

S828-3451 Screening compound: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-difluoropyrrolidin-2-yl}-5-methyl-1,3,4-oxadiazole
S828-3451 Screening compound: 2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-difluoropyrrolidin-2-yl}-5-methyl-1,3,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S828-3451
2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-difluoropyrrolidin-2-yl}-5-methyl-1,3,4-oxadiazole

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

S828-3451

Molecular Formula

C12H15F2N5O3S (C12 H15 F2 N5 O3 S)

Compound Name

2-{1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4,4-difluoropyrrolidin-2-yl}-5-methyl-1,3,4-oxadiazole

IUPAC name

2-[(2S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-44-difluoropyrrolidin-2-yl]-5-methyl-134-oxadiazole

SMILES

CCn1ncc(S(N(CC(C2)(F)F)[C@@H]2c2nnc(C)o2)(=O)=O)c1

InChI

InChI=1S/C12H15F2N5O3S/c1-3-18-6-9(5-15-18)23(20,21)19-7-12(13,14)4-10(19)11-17-16-8(2)22-11/h5-6,10H,3-4,7H2,1-2H3/t10-/m0/s1

InChI Key

OWKACOVUHKQXCZ-JTQLQIEISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.332

Distribution Coefficient, logD

0.332

Water Solubility, LogSw

-1.39

Polar Surface Area

76.965

Acid Dissociation Constant (pKa)

27.12

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.33

S828-3451 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S828-3451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S828-3451?
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What is the minimum amount of S828-3451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S828-3451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S828-3451
  • 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 S828-3451 available by request