Y031-6939 Screening compound: N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

Y031-6939 Screening compound: N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
Y031-6939 Screening compound: N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-6939
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

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

Y031-6939

Molecular Formula

C20H19N3O3S (C20 H19 N3 O3 S)

Compound Name

N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

IUPAC name

N-(55-dimethyl-7-oxo-4567-tetrahydro-13-benzothiazol-2-yl)-5-methyl-3-phenyl-12-oxazole-4-carboxamide

SMILES

CC(C)(Cc1c2sc(NC(c3c(C)onc3-c3ccccc3)=O)n1)CC2=O

InChI

InChI=1S/C20H19N3O3S/c1-11-15(16(23-26-11)12-7-5-4-6-8-12)18(25)22-19-21-13-9-20(2,3)10-14(24)17(13)27-19/h4-8H,9-10H2,1-3H3,(H,21,22,25)

InChI Key

PFOIRNAWURPZNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03640130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.725

Distribution Coefficient, logD

3.095

Water Solubility, LogSw

-4.43

Polar Surface Area

70.006

Acid Dissociation Constant (pKa)

6.89

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

Y031-6939 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with Y031-6939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-6939?
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What is the minimum amount of Y031-6939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-6939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-6939
  • 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 Y031-6939 available by request