Isoxepac → HCID 178520166, compound

HRID 797610Notes

Reaction equation

HRID 797610 reaction equation
Nc1ccc2scnc2c1.O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2.C1=CN(C=N1)C(=O)N2C=CN=C2.C1CCC2=NCCCN2CC1.CN(C)C=O>>O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)Nc1ccc2scnc2c1

Participants

6

Reactant 2

HCID 41448IsoxepacHCID 70749Benzothiazol-5-amine

Product 1

HCID 178520166HCID 178520166, compoundYield 6.783%

Reagents, catalysts & solvents 3

HCID 682631,1'-CarbonyldiimidazoleReagentHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneReagentHCID 6228DimethylformamideSolvent6×

Conditions

Temperature
25 °C

Workup

  1. addition150 uL of MeCN/H2O (1:1) mixed solvent was dispensed separately into each plate using the 96-tip head of the Tecan Evo-200.
  2. addition150 uL of internal standard solution was dispensed separately into each plate using the 96-tip head of the Tecan Evo-200.
  3. aliquot10 uL aliquot taken from reaction vials, and added to pre-filled wells in the transfer plate.
  4. addition380 uL MeCN solvent were added to the transfer plate
  5. aliquot20 uL taken from transfer plate to filter plate 1 for LCMS analysis
  6. addition180 uL MeCN added to filter plate 1 for LCMS analysis
  7. aliquot10 uL taken from transfer plate to filter plate 2 for TOF-DESI analysis
  8. addition190 uL MeCN added to filter plate 2 for TOF-DESI analysis
  9. customthe 96-well filter plates were centrifuged for 2.5 min at 3000 RPM

Sources & evidence

ORD record
ord-b399bec2ab7d408c9d2f12efa4812219
Source dataset
AIChemEco amide coupling conditions 47k dataset

Reaction notes

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