7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole

C41H34N8S2 — CID 141125714

About 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole

7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole (PubChem CID 141125714) has the molecular formula C41H34N8S2 and a molecular weight of 702.91 g/mol. Its IUPAC name is 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole
• PubChem CID: 141125714
• Molecular Formula: C41H34N8S2
• Molecular Weight: 702.91 g/mol
• Exact Mass: 702.23
• IUPAC Name: 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole
• SMILES: c1ccc2nc(-c3c(-c4nccc5ccccc45)c(-c4nc5ccccc5[nH]4)c4nc(N5NCCS5)sc4c3C3CC4CCN3CC4)ccc2c1
• InChI: InChI=1S/C41H34N8S2/c1-3-9-27-25(7-1)15-18-42-37(27)35-33(31-14-13-26-8-2-4-10-28(26)44-31)34(32-23-24-16-20-48(32)21-17-24)39-38(47-41(51-39)49-43-19-22-50-49)36(35)40-45-29-11-5-6-12-30(29)46-40/h1-15,18,24,32,43H,16-17,19-23H2,(H,45,46)
• InChIKey: IGRCNRZYZZYANK-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.91
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole?

The IUPAC name of 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole (CID 141125714) is 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole.

What is the SMILES notation for 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole?

The canonical SMILES for 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole is c1ccc2nc(-c3c(-c4nccc5ccccc45)c(-c4nc5ccccc5[nH]4)c4nc(N5NCCS5)sc4c3C3CC4CCN3CC4)ccc2c1.

What is the InChIKey of 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole?

The InChIKey is IGRCNRZYZZYANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N8S2/c1-3-9-27-25(7-1)15-18-42-37(27)35-33(31-14-13-26-8-2-4-10-28(26)44-31)34(32-23-24-16-20-48(32)21-17-24)39-38(47-41(51-39)49-43-19-22-50-49)36(35)40-45-29-11-5-6-12-30(29)46-40/h1-15,18,24,32,43H,16-17,19-23H2,(H,45,46).

What are the key properties of 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole?

7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole has a molecular weight of 702.91 g/mol, XLogP of 9.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-azabicyclo[2.2.2]octan-2-yl)-4-(1H-benzimidazol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-yl-2-(thiadiazolidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 141125714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).