C226-3405 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C226-3405 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
C226-3405 Screening compound: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-3405
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-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

C226-3405

Molecular Formula

C21H25N3O2S (C21 H25 N3 O2 S)

Compound Name

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

IUPAC name

N-(6-tert-butyl-3-cyano-4567-tetrahydro-1-benzothiophen-2-yl)-4567-tetrahydro-12-benzoxazole-3-carboxamide

SMILES

CC(C)(C)C(CC1)Cc2c1c(C#N)c(NC(c1noc3c1CCCC3)=O)s2

InChI

InChI=1S/C21H25N3O2S/c1-21(2,3)12-8-9-13-15(11-22)20(27-17(13)10-12)23-19(25)18-14-6-4-5-7-16(14)26-24-18/h12H,4-10H2,1-3H3,(H,23,25)/t12-/m1/s1

InChI Key

YSLLOKYIJDDBBV-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD09783055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.049

Distribution Coefficient, logD

2.868

Water Solubility, LogSw

-4.61

Polar Surface Area

62.501

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-5.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

C226-3405 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

GPCR Targeted Library (31838 compounds)

Protein Kinases Inhibitors Library (36801 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:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C226-3405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-3405?
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What is the minimum amount of C226-3405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-3405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-3405
  • 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 C226-3405 available by request