5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile

C27H26Cl2N6O3S — CID 167156028

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile (PubChem CID 167156028) has the molecular formula C27H26Cl2N6O3S and a molecular weight of 585.52 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile
• PubChem CID: 167156028
• Molecular Formula: C27H26Cl2N6O3S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.12
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC3(CCCS(=O)(=O)C3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C27H26Cl2N6O3S/c1-16(24-21(28)11-33-12-22(24)29)38-19-3-4-23(31)20(8-19)25(32)18-7-17(9-30)26(34-10-18)35-13-27(14-35)5-2-6-39(36,37)15-27/h3-4,7-8,10-12,16,32H,2,5-6,13-15,31H2,1H3/b32-25+/t16-/m1/s1
• InChIKey: WGOSCYWEDPTQEO-XOPVMUJGSA-N
• XLogP: 4.81
• TPSA: 146.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile (CID 167156028) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC3(CCCS(=O)(=O)C3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile?

The InChIKey is WGOSCYWEDPTQEO-XOPVMUJGSA-N. The full InChI is InChI=1S/C27H26Cl2N6O3S/c1-16(24-21(28)11-33-12-22(24)29)38-19-3-4-23(31)20(8-19)25(32)18-7-17(9-30)26(34-10-18)35-13-27(14-35)5-2-6-39(36,37)15-27/h3-4,7-8,10-12,16,32H,2,5-6,13-15,31H2,1H3/b32-25+/t16-/m1/s1.

What are the key properties of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile?

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile has a molecular weight of 585.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(6,6-dioxo-6λ6-thia-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 167156028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).