4100-4516 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

4100-4516 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
4100-4516 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-4516
(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

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

4100-4516

Molecular Formula

C14H12N2O4 (C14 H12 N2 O4)

Compound Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide

IUPAC name

(2E)-3-(2H-13-benzodioxol-5-yl)-N-(5-methyl-12-oxazol-3-yl)prop-2-enamide

SMILES

Cc1cc(NC(/C=C/c(cc2)cc3c2OCO3)=O)no1

InChI

InChI=1S/C14H12N2O4/c1-9-6-13(16-20-9)15-14(17)5-3-10-2-4-11-12(7-10)19-8-18-11/h2-7H,8H2,1H3,(H,15,16,17)

InChI Key

ZDLXZTOXDLFNLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02603928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.26

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.211

Distribution Coefficient, logD

3.186

Water Solubility, LogSw

-3.24

Polar Surface Area

62.027

Acid Dissociation Constant (pKa)

8.63

Base Dissociation Constant (pKb)

0.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

4100-4516 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4100-4516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-4516?
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What is the minimum amount of 4100-4516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-4516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-4516
  • 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 4100-4516 available by request