2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile

C23H24BN5S — CID 178050799

About 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile

2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile (PubChem CID 178050799) has the molecular formula C23H24BN5S and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile
• PubChem CID: 178050799
• Molecular Formula: C23H24BN5S
• Molecular Weight: 413.36 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile
• SMILES: Cc1cc(-c2cn3cc(C4CC5(CCB(C#N)CC5)C4)nc3s2)cc2cn(C)nc12
• InChI: InChI=1S/C23H24BN5S/c1-15-7-16(8-17-11-28(2)27-21(15)17)20-13-29-12-19(26-22(29)30-20)18-9-23(10-18)3-5-24(14-25)6-4-23/h7-8,11-13,18H,3-6,9-10H2,1-2H3
• InChIKey: QFDJWICZALYJPG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 58.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile?

The IUPAC name of 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile (CID 178050799) is 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile.

What is the SMILES notation for 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile?

The canonical SMILES for 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile is Cc1cc(-c2cn3cc(C4CC5(CCB(C#N)CC5)C4)nc3s2)cc2cn(C)nc12.

What is the InChIKey of 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile?

The InChIKey is QFDJWICZALYJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN5S/c1-15-7-16(8-17-11-28(2)27-21(15)17)20-13-29-12-19(26-22(29)30-20)18-9-23(10-18)3-5-24(14-25)6-4-23/h7-8,11-13,18H,3-6,9-10H2,1-2H3.

What are the key properties of 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile?

2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-7-boraspiro[3.5]nonane-7-carbonitrile is sourced from PubChem (CID 178050799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).