J005-0126 Screening compound: 3,5-dimethyl-4-[1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-1,2-oxazole

J005-0126 Screening compound: 3,5-dimethyl-4-[1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-1,2-oxazole
J005-0126 Screening compound: 3,5-dimethyl-4-[1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J005-0126
3,5-dimethyl-4-[1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-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

J005-0126

Molecular Formula

C18H24N2O3S (C18 H24 N2 O3 S)

Compound Name

3,5-dimethyl-4-[1-(2,4,6-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-1,2-oxazole

IUPAC name

35-dimethyl-4-[1-(246-trimethylbenzenesulfonyl)pyrrolidin-2-yl]-12-oxazole

SMILES

Cc1noc(C)c1C(CCC1)N1S(c1c(C)cc(C)cc1C)(=O)=O

InChI

InChI=1S/C18H24N2O3S/c1-11-9-12(2)18(13(3)10-11)24(21,22)20-8-6-7-16(20)17-14(4)19-23-15(17)5/h9-10,16H,6-8H2,1-5H3/t16-/m0/s1

InChI Key

JTXCBJHSIMSZNT-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15077681

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.658

Distribution Coefficient, logD

3.658

Water Solubility, LogSw

-3.73

Polar Surface Area

54.553

Acid Dissociation Constant (pKa)

20.39

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

J005-0126 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J005-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J005-0126?
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What is the minimum amount of J005-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J005-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J005-0126
  • 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 J005-0126 available by request