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

C30H30FN3O4S — CID 42860075

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

2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42860075) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 42860075
• Molecular Formula: C30H30FN3O4S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)cs3)cc2C1c1cccc(F)c1
• InChI: InChI=1S/C30H30FN3O4S/c1-30(2,3)29(36)34-12-11-19-9-10-22(15-24(19)27(34)20-6-4-7-21(31)14-20)38-17-26-33-25(18-39-26)28(35)32-16-23-8-5-13-37-23/h4-10,13-15,18,27H,11-12,16-17H2,1-3H3,(H,32,35)
• InChIKey: SQLMUKBMBSBJDQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42860075) is 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is CC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccco4)cs3)cc2C1c1cccc(F)c1.

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

The InChIKey is SQLMUKBMBSBJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-30(2,3)29(36)34-12-11-19-9-10-22(15-24(19)27(34)20-6-4-7-21(31)14-20)38-17-26-33-25(18-39-26)28(35)32-16-23-8-5-13-37-23/h4-10,13-15,18,27H,11-12,16-17H2,1-3H3,(H,32,35).

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

2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42860075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).