2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C28H32FN3O4S — CID 42860162

About 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42860162) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42860162
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: COCCNC(=O)c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)n1
• InChI: InChI=1S/C28H32FN3O4S/c1-18(2)14-26(33)32-12-10-19-6-9-22(15-23(19)27(32)20-4-7-21(29)8-5-20)36-16-25-31-24(17-37-25)28(34)30-11-13-35-3/h4-9,15,17-18,27H,10-14,16H2,1-3H3,(H,30,34)
• InChIKey: OKYRARTYTOKWSH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 42860162) is 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is COCCNC(=O)c1csc(COc2ccc3c(c2)C(c2ccc(F)cc2)N(C(=O)CC(C)C)CC3)n1.

What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is OKYRARTYTOKWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-18(2)14-26(33)32-12-10-19-6-9-22(15-23(19)27(32)20-4-7-21(29)8-5-20)36-16-25-31-24(17-37-25)28(34)30-11-13-35-3/h4-9,15,17-18,27H,10-14,16H2,1-3H3,(H,30,34).

What are the key properties of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).