2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide

C27H37N5O4S — CID 170178913

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide (PubChem CID 170178913) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
• PubChem CID: 170178913
• Molecular Formula: C27H37N5O4S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.26
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(NSCCO)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1
• InChI: InChI=1S/C27H37N5O4S/c1-19-18-32(13-15-36-19)25-23(35-2)5-6-24(28-25)29-26(34)21-4-3-20(30-37-16-14-33)17-22(21)31-11-9-27(7-8-27)10-12-31/h3-6,17,19,30,33H,7-16,18H2,1-2H3,(H,28,29,34)/t19-/m1/s1
• InChIKey: NRLKLVFTDKUACK-LJQANCHMSA-N
• XLogP: 4.00
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide (CID 170178913) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide is COc1ccc(NC(=O)c2ccc(NSCCO)cc2N2CCC3(CC2)CC3)nc1N1CCO[C@H](C)C1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

The InChIKey is NRLKLVFTDKUACK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-19-18-32(13-15-36-19)25-23(35-2)5-6-24(28-25)29-26(34)21-4-3-20(30-37-16-14-33)17-22(21)31-11-9-27(7-8-27)10-12-31/h3-6,17,19,30,33H,7-16,18H2,1-2H3,(H,28,29,34)/t19-/m1/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide has a molecular weight of 527.69 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfanylamino)-N-[5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 170178913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).