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

C28H32FN3O3S — CID 46057908

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

2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 46057908) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 46057908
• Molecular Formula: C28H32FN3O3S
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.21
• IUPAC Name: 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: CC(C)NC(=O)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C(C)(C)C)CC3)n1
• InChI: InChI=1S/C28H32FN3O3S/c1-17(2)30-26(33)23-16-36-24(31-23)15-35-21-10-9-18-11-12-32(27(34)28(3,4)5)25(22(18)14-21)19-7-6-8-20(29)13-19/h6-10,13-14,16-17,25H,11-12,15H2,1-5H3,(H,30,33)
• InChIKey: OUVGUVUKHHASNY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide (CID 46057908) is 2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(COc2ccc3c(c2)C(c2cccc(F)c2)N(C(=O)C(C)(C)C)CC3)n1.

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

The InChIKey is OUVGUVUKHHASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-17(2)30-26(33)23-16-36-24(31-23)15-35-21-10-9-18-11-12-32(27(34)28(3,4)5)25(22(18)14-21)19-7-6-8-20(29)13-19/h6-10,13-14,16-17,25H,11-12,15H2,1-5H3,(H,30,33).

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

2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46057908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).