D487-0079 Screening compound: 2,2,2-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide

D487-0079 Screening compound: 2,2,2-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
D487-0079 Screening compound: 2,2,2-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D487-0079
2,2,2-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide

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

D487-0079

Molecular Formula

C15H12F3N3O3S (C15 H12 F3 N3 O3 S)

Compound Name

2,2,2-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide

IUPAC name

222-trifluoro-N-[5-methyl-4-(2-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-6-yl)-13-thiazol-2-yl]acetamide

SMILES

CC1Oc(ccc(-c2c(C)sc(NC(C(F)(F)F)=O)n2)c2)c2NC1=O

InChI

InChI=1S/C15H12F3N3O3S/c1-6-12(22)19-9-5-8(3-4-10(9)24-6)11-7(2)25-14(20-11)21-13(23)15(16,17)18/h3-6H,1-2H3,(H,19,22)(H,20,21,23)/t6-/m1/s1

InChI Key

CQTNDICDSYXXJC-ZCFIWIBFSA-N

MDL Number (MFCD)

MFCD10090209

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.433

Distribution Coefficient, logD

2.661

Water Solubility, LogSw

-3.86

Polar Surface Area

66.755

Acid Dissociation Constant (pKa)

6.71

Base Dissociation Constant (pKb)

-1.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

D487-0079 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D487-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D487-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D487-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D487-0079
  • 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 D487-0079 available by request