C226-0796 Screening compound: N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

C226-0796 Screening compound: N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
C226-0796 Screening compound: N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-0796
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-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

C226-0796

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

IUPAC name

N-(3-carbamoyl-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)-5-(4-methoxyphenyl)-12-oxazole-3-carboxamide

SMILES

CC(CC1)Cc2c1c(C(N)=O)c(NC(c1noc(-c(cc3)ccc3OC)c1)=O)s2

InChI

InChI=1S/C21H21N3O4S/c1-11-3-8-14-17(9-11)29-21(18(14)19(22)25)23-20(26)15-10-16(28-24-15)12-4-6-13(27-2)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H2,22,25)(H,23,26)/t11-/m1/s1

InChI Key

XSQTXXRWBRHYCM-LLVKDONJSA-N

MDL Number (MFCD)

MFCD09781996

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.222

Distribution Coefficient, logD

2.792

Water Solubility, LogSw

-3.85

Polar Surface Area

86.182

Acid Dissociation Constant (pKa)

7.17

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C226-0796 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C226-0796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-0796?
Check Price and Availability of C226-0796, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C226-0796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-0796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-0796
  • 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 C226-0796 available by request