[6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate

C31H31F3N4O6S — CID 67185096

About [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate

[6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67185096) has the molecular formula C31H31F3N4O6S and a molecular weight of 644.67 g/mol. Its IUPAC name is [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 67185096
• Molecular Formula: C31H31F3N4O6S
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.19
• IUPAC Name: [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(=O)c2ccc(Nc3cccc(CC4COCCN4C4SC5=C(CC(C)(C)NC5=O)N4OC(=O)C(F)(F)F)c3)cc2o1
• InChI: InChI=1S/C31H31F3N4O6S/c1-17-11-24(39)22-8-7-20(14-25(22)43-17)35-19-6-4-5-18(12-19)13-21-16-42-10-9-37(21)29-38(44-28(41)31(32,33)34)23-15-30(2,3)36-27(40)26(23)45-29/h4-8,11-12,14,21,29,35H,9-10,13,15-16H2,1-3H3,(H,36,40)
• InChIKey: JTQCBJFUAVBYQL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 67185096) is [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate is Cc1cc(=O)c2ccc(Nc3cccc(CC4COCCN4C4SC5=C(CC(C)(C)NC5=O)N4OC(=O)C(F)(F)F)c3)cc2o1.

What is the InChIKey of [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is JTQCBJFUAVBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O6S/c1-17-11-24(39)22-8-7-20(14-25(22)43-17)35-19-6-4-5-18(12-19)13-21-16-42-10-9-37(21)29-38(44-28(41)31(32,33)34)23-15-30(2,3)36-27(40)26(23)45-29/h4-8,11-12,14,21,29,35H,9-10,13,15-16H2,1-3H3,(H,36,40).

What are the key properties of [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?

[6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 644.67 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6,6-dimethyl-2-[3-[[3-[(2-methyl-4-oxochromen-7-yl)amino]phenyl]methyl]morpholin-4-yl]-4-oxo-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67185096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).