C226-3855 Screening compound: 5-tert-butyl-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C226-3855 Screening compound: 5-tert-butyl-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
C226-3855 Screening compound: 5-tert-butyl-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C226-3855
5-tert-butyl-N-(3-cyano-4-ethyl-5-methylthiophen-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

C226-3855

Molecular Formula

C20H25N3O2S (C20 H25 N3 O2 S)

Compound Name

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

IUPAC name

5-tert-butyl-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4567-tetrahydro-12-benzoxazole-3-carboxamide

SMILES

CCc1c(C)sc(NC(c2noc(CC3)c2CC3C(C)(C)C)=O)c1C#N

InChI

InChI=1S/C20H25N3O2S/c1-6-13-11(2)26-19(15(13)10-21)22-18(24)17-14-9-12(20(3,4)5)7-8-16(14)25-23-17/h12H,6-9H2,1-5H3,(H,22,24)/t12-/m1/s1

InChI Key

XJIBGPSWCDGQEK-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD09783157

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.197

Distribution Coefficient, logD

2.995

Water Solubility, LogSw

-4.97

Polar Surface Area

62.580

Acid Dissociation Constant (pKa)

5.20

Base Dissociation Constant (pKb)

-6.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

C226-3855 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C226-3855 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C226-3855?
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What is the minimum amount of C226-3855 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C226-3855
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C226-3855
  • 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 C226-3855 available by request