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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide

C40H43FN6O4S2 — CID 88858139

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-(2-propoxyethyl)-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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 88858139) has the molecular formula C40H43FN6O4S2 and a molecular weight of 754.95 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-(2-propoxyethyl)-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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 88858139
• Molecular Formula: C40H43FN6O4S2
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.28
• 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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: CCCOCCNC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
• InChI: InChI=1S/C40H43FN6O4S2/c1-4-22-50-24-19-42-38(49)36-35(15-9-23-51-33-17-16-27(25-31(33)41)10-8-20-46(2)3)53-40(44-36)47-21-18-28-11-7-12-29(30(28)26-47)37(48)45-39-43-32-13-5-6-14-34(32)52-39/h5-7,11-14,16-17,25H,4,9,15,18-24,26H2,1-3H3,(H,42,49)(H,43,45,48)
• InChIKey: NTAWNUOIKXSEES-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-propoxyethyl)-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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide (CID 88858139) 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-(2-propoxyethyl)-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-(2-propoxyethyl)-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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide is CCCOCCNC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.

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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is NTAWNUOIKXSEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43FN6O4S2/c1-4-22-50-24-19-42-38(49)36-35(15-9-23-51-33-17-16-27(25-31(33)41)10-8-20-46(2)3)53-40(44-36)47-21-18-28-11-7-12-29(30(28)26-47)37(48)45-39-43-32-13-5-6-14-34(32)52-39/h5-7,11-14,16-17,25H,4,9,15,18-24,26H2,1-3H3,(H,42,49)(H,43,45,48).

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-(2-propoxyethyl)-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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 754.95 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-propoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 88858139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).