2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide

C29H39N5O2S — CID 147314911

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide (PubChem CID 147314911) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide
• PubChem CID: 147314911
• Molecular Formula: C29H39N5O2S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.28
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide
• SMILES: CC1(O)CCN(c2cccc(NC(=O)c3ccc(NSC4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1
• InChI: InChI=1S/C29H39N5O2S/c1-27(36)12-16-34(17-13-27)25-5-3-4-24(30-25)31-26(35)22-7-6-21(32-37-28(2)8-9-28)20-23(22)33-18-14-29(10-11-29)15-19-33/h3-7,20,32,36H,8-19H2,1-2H3,(H,30,31,35)
• InChIKey: CYRGICYNNMXXMM-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide (CID 147314911) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide is CC1(O)CCN(c2cccc(NC(=O)c3ccc(NSC4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide?

The InChIKey is CYRGICYNNMXXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2S/c1-27(36)12-16-34(17-13-27)25-5-3-4-24(30-25)31-26(35)22-7-6-21(32-37-28(2)8-9-28)20-23(22)33-18-14-29(10-11-29)15-19-33/h3-7,20,32,36H,8-19H2,1-2H3,(H,30,31,35).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide has a molecular weight of 521.73 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfanylamino]benzamide is sourced from PubChem (CID 147314911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).