2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide

C40H40FN9O3S2 — CID 91173113

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 91173113) has the molecular formula C40H40FN9O3S2 and a molecular weight of 777.95 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 91173113
• Molecular Formula: C40H40FN9O3S2
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.27
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCC1=NNC(NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCCOc2ccc(C#CCN(C)C)cc2F)=NC1
• InChI: InChI=1S/C40H40FN9O3S2/c1-4-27-23-42-38(48-47-27)45-37(52)35-34(15-9-21-53-32-17-16-25(22-30(32)41)10-8-19-49(2)3)55-40(44-35)50-20-18-26-11-7-12-28(29(26)24-50)36(51)46-39-43-31-13-5-6-14-33(31)54-39/h5-7,11-14,16-17,22H,4,9,15,18-21,23-24H2,1-3H3,(H,43,46,51)(H2,42,45,48,52)
• InChIKey: GYIZWAWAUAVSHJ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 136.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide (CID 91173113) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide is CCC1=NNC(NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCCOc2ccc(C#CCN(C)C)cc2F)=NC1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is GYIZWAWAUAVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN9O3S2/c1-4-27-23-42-38(48-47-27)45-37(52)35-34(15-9-21-53-32-17-16-25(22-30(32)41)10-8-19-49(2)3)55-40(44-35)50-20-18-26-11-7-12-28(29(26)24-50)36(51)46-39-43-31-13-5-6-14-33(31)54-39/h5-7,11-14,16-17,22H,4,9,15,18-21,23-24H2,1-3H3,(H,43,46,51)(H2,42,45,48,52).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 777.95 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-N-(6-ethyl-2,5-dihydro-1,2,4-triazin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91173113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).