N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C26H27F3N4O4S — CID 167886430

About N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167886430) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167886430
• Molecular Formula: C26H27F3N4O4S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1Cc2ccccc2C(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26N4O2S.C2HF3O2/c1-27-15-18-9-5-6-10-19(18)20(16-27)25-23(29)22-21(17-7-3-2-4-8-17)26-24(31-22)28-11-13-30-14-12-28;3-2(4,5)1(6)7/h2-10,20H,11-16H2,1H3,(H,25,29);(H,6,7)
• InChIKey: JHWGYLGUJKATAY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 167886430) is N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN1Cc2ccccc2C(NC(=O)c2sc(N3CCOCC3)nc2-c2ccccc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JHWGYLGUJKATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S.C2HF3O2/c1-27-15-18-9-5-6-10-19(18)20(16-27)25-23(29)22-21(17-7-3-2-4-8-17)26-24(31-22)28-11-13-30-14-12-28;3-2(4,5)1(6)7/h2-10,20H,11-16H2,1H3,(H,25,29);(H,6,7).

What are the key properties of N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid?

N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-2-morpholin-4-yl-4-phenyl-1,3-thiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167886430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).