S828-0125 Screening compound: 2-[1-(2,5-dimethylfuran-3-carbonyl)-4,4-difluoropyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole

S828-0125 Screening compound: 2-[1-(2,5-dimethylfuran-3-carbonyl)-4,4-difluoropyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole
S828-0125 Screening compound: 2-[1-(2,5-dimethylfuran-3-carbonyl)-4,4-difluoropyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S828-0125
2-[1-(2,5-dimethylfuran-3-carbonyl)-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

S828-0125

Molecular Formula

C14H15F2N3O3 (C14 H15 F2 N3 O3)

Compound Name

2-[1-(2,5-dimethylfuran-3-carbonyl)-4,4-difluoropyrrolidin-2-yl]-5-methyl-1,3,4-oxadiazole

IUPAC name

2-[(2S)-1-(25-dimethylfuran-3-carbonyl)-44-difluoropyrrolidin-2-yl]-5-methyl-134-oxadiazole

SMILES

Cc1cc(C(N(CC(C2)(F)F)[C@@H]2c2nnc(C)o2)=O)c(C)o1

InChI

InChI=1S/C14H15F2N3O3/c1-7-4-10(8(2)21-7)13(20)19-6-14(15,16)5-11(19)12-18-17-9(3)22-12/h4,11H,5-6H2,1-3H3/t11-/m1/s1

InChI Key

CBGXTKWPFPHUGZ-LLVKDONJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.803

Distribution Coefficient, logD

1.803

Water Solubility, LogSw

-2.19

Polar Surface Area

54.371

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

-6.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S828-0125 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S828-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S828-0125?
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What is the minimum amount of S828-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S828-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S828-0125
  • 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 S828-0125 available by request