2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine

C26H24N6OS — CID 123304911

About 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine

2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine (PubChem CID 123304911) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
• PubChem CID: 123304911
• Molecular Formula: C26H24N6OS
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine
• SMILES: CN1C2CC(n3cc(-c4cnc(N)c5oc(-c6cccc7cnsc67)cc45)cn3)CC3CCC321
• InChI: InChI=1S/C26H24N6OS/c1-31-22-8-17(7-16-5-6-26(16,22)31)32-13-15(10-29-32)20-12-28-25(27)23-19(20)9-21(33-23)18-4-2-3-14-11-30-34-24(14)18/h2-4,9-13,16-17,22H,5-8H2,1H3,(H2,27,28)
• InChIKey: YXPRZBSLUFNOJH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine?

The IUPAC name of 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine (CID 123304911) is 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine.

What is the SMILES notation for 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine?

The canonical SMILES for 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine is CN1C2CC(n3cc(-c4cnc(N)c5oc(-c6cccc7cnsc67)cc45)cn3)CC3CCC321.

What is the InChIKey of 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine?

The InChIKey is YXPRZBSLUFNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-31-22-8-17(7-16-5-6-26(16,22)31)32-13-15(10-29-32)20-12-28-25(27)23-19(20)9-21(33-23)18-4-2-3-14-11-30-34-24(14)18/h2-4,9-13,16-17,22H,5-8H2,1H3,(H2,27,28).

What are the key properties of 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine?

2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine has a molecular weight of 468.59 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2-benzothiazol-7-yl)-4-[1-(2-methyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl)pyrazol-4-yl]furo[2,3-c]pyridin-7-amine is sourced from PubChem (CID 123304911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).