1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone

C25H26N4O3S — CID 17434138

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone (PubChem CID 17434138) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
• PubChem CID: 17434138
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
• SMILES: CCOc1cc2c(cc1OCC)CN(C(=O)Cn1c(-c3cscn3)nc3ccccc31)CC2
• InChI: InChI=1S/C25H26N4O3S/c1-3-31-22-11-17-9-10-28(13-18(17)12-23(22)32-4-2)24(30)14-29-21-8-6-5-7-19(21)27-25(29)20-15-33-16-26-20/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3
• InChIKey: MLBLLGZIZOFVBV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?

The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone (CID 17434138) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone.

What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?

The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone is CCOc1cc2c(cc1OCC)CN(C(=O)Cn1c(-c3cscn3)nc3ccccc31)CC2.

What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?

The InChIKey is MLBLLGZIZOFVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-31-22-11-17-9-10-28(13-18(17)12-23(22)32-4-2)24(30)14-29-21-8-6-5-7-19(21)27-25(29)20-15-33-16-26-20/h5-8,11-12,15-16H,3-4,9-10,13-14H2,1-2H3.

What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone has a molecular weight of 462.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 17434138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).