2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

C46H50N10O9S2 — CID 146518262

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 146518262) has the molecular formula C46H50N10O9S2 and a molecular weight of 951.10 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 146518262
• Molecular Formula: C46H50N10O9S2
• Molecular Weight: 951.10 g/mol
• Exact Mass: 950.32
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C1CCC(N2CC3=C(CCC=C3NCCOCCOCCOCc3cn(CCCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)nn3)C2=O)C(=O)N1
• InChI: InChI=1S/C46H50N10O9S2/c57-39-14-13-36(42(59)49-39)56-26-33-31(43(56)60)8-4-10-34(33)47-16-19-63-20-21-64-22-23-65-27-29-24-55(53-52-29)17-5-12-38-40(44(61)62)50-46(67-38)54-18-15-28-6-3-7-30(32(28)25-54)41(58)51-45-48-35-9-1-2-11-37(35)66-45/h1-3,6-7,9-11,24,36,47H,4-5,8,12-23,25-27H2,(H,61,62)(H,48,51,58)(H,49,57,59)
• InChIKey: WSLVRDDGFLYRQM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 232.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.10
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (CID 146518262) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is O=C1CCC(N2CC3=C(CCC=C3NCCOCCOCCOCc3cn(CCCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)nn3)C2=O)C(=O)N1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WSLVRDDGFLYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N10O9S2/c57-39-14-13-36(42(59)49-39)56-26-33-31(43(56)60)8-4-10-34(33)47-16-19-63-20-21-64-22-23-65-27-29-24-55(53-52-29)17-5-12-38-40(44(61)62)50-46(67-38)54-18-15-28-6-3-7-30(32(28)25-54)41(58)51-45-48-35-9-1-2-11-37(35)66-45/h1-3,6-7,9-11,24,36,47H,4-5,8,12-23,25-27H2,(H,61,62)(H,48,51,58)(H,49,57,59).

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 951.10 g/mol, XLogP of 4.25, 21 rotatable bonds, 4 hydrogen bond donors, and 17 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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146518262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).