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-hydroxyethyl)-1,3-thiazole-4-carboxamide

C37H37FN6O4S2 — CID 59447513

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-hydroxyethyl)-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-hydroxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 59447513) has the molecular formula C37H37FN6O4S2 and a molecular weight of 712.87 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-hydroxyethyl)-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-hydroxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59447513
• Molecular Formula: C37H37FN6O4S2
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.23
• 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-hydroxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCO)c(F)c1
• InChI: InChI=1S/C37H37FN6O4S2/c1-43(2)18-6-8-24-14-15-30(28(38)22-24)48-21-7-13-32-33(35(47)39-17-20-45)41-37(50-32)44-19-16-25-9-5-10-26(27(25)23-44)34(46)42-36-40-29-11-3-4-12-31(29)49-36/h3-5,9-12,14-15,22,45H,7,13,16-21,23H2,1-2H3,(H,39,47)(H,40,42,46)
• InChIKey: BRQJJORAHQXRQN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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-hydroxyethyl)-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-hydroxyethyl)-1,3-thiazole-4-carboxamide (CID 59447513) 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-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-1,3-thiazole-4-carboxamide is CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCO)c(F)c1.

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-hydroxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is BRQJJORAHQXRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O4S2/c1-43(2)18-6-8-24-14-15-30(28(38)22-24)48-21-7-13-32-33(35(47)39-17-20-45)41-37(50-32)44-19-16-25-9-5-10-26(27(25)23-44)34(46)42-36-40-29-11-3-4-12-31(29)49-36/h3-5,9-12,14-15,22,45H,7,13,16-21,23H2,1-2H3,(H,39,47)(H,40,42,46).

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-hydroxyethyl)-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-hydroxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 712.87 g/mol, XLogP of 5.35, 12 rotatable bonds, 3 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-hydroxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59447513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).