C094-0240 Screening compound: 1-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

C094-0240 Screening compound: 1-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
C094-0240 Screening compound: 1-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C094-0240
1-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-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

C094-0240

Molecular Formula

C25H26N2O6 (C25 H26 N2 O6)

Compound Name

1-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide

IUPAC name

1-[(2Z)-3-(2H-13-benzodioxol-5-yl)prop-2-enamido]-N-(23-dihydro-14-benzodioxin-6-yl)cyclohexane-1-carboxamide

SMILES

O=C(C1(CCCCC1)NC(/C=C\c(cc1)cc2c1OCO2)=O)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C25H26N2O6/c28-23(9-5-17-4-7-20-21(14-17)33-16-32-20)27-25(10-2-1-3-11-25)24(29)26-18-6-8-19-22(15-18)31-13-12-30-19/h4-9,14-15H,1-3,10-13,16H2,(H,26,29)(H,27,28)

InChI Key

LPLHJOLENPMRAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449757

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.661

Distribution Coefficient, logD

3.661

Water Solubility, LogSw

-3.91

Polar Surface Area

80.232

Acid Dissociation Constant (pKa)

10.89

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C094-0240 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C094-0240 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C094-0240?
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What is the minimum amount of C094-0240 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C094-0240
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C094-0240
  • 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 C094-0240 available by request