3346-0562 Screening compound: N-[4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

3346-0562 Screening compound: N-[4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
3346-0562 Screening compound: N-[4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3346-0562
N-[4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-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

3346-0562

Molecular Formula

C18H11F3N2O4S2 (C18 H11 F3 N2 O4 S2)

Compound Name

N-[4-(thiophen-2-yl)-5-(2,2,2-trifluoroacetyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

IUPAC name

N-[4-(thiophen-2-yl)-5-(222-trifluoroacetyl)-13-thiazol-2-yl]-23-dihydro-14-benzodioxine-6-carboxamide

SMILES

O=C(C(F)(F)F)c1c(-c2cccs2)nc(NC(c(cc2)cc3c2OCCO3)=O)s1

InChI

InChI=1S/C18H11F3N2O4S2/c19-18(20,21)15(24)14-13(12-2-1-7-28-12)22-17(29-14)23-16(25)9-3-4-10-11(8-9)27-6-5-26-10/h1-4,7-8H,5-6H2,(H,22,23,25)

InChI Key

NRKOZCZFZVTRFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04420816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.842

Distribution Coefficient, logD

3.837

Water Solubility, LogSw

-4.21

Polar Surface Area

64.455

Acid Dissociation Constant (pKa)

9.36

Base Dissociation Constant (pKb)

-5.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

3346-0562 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

New Agro Library (44492 compounds)

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Digestive system
  • Hemic and lymphatic
  • Endocrine
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3346-0562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3346-0562?
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What is the minimum amount of 3346-0562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3346-0562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3346-0562
  • 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 3346-0562 available by request