2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

C26H33FN4O4S — CID 170178620

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178620) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• PubChem CID: 170178620
• Molecular Formula: C26H33FN4O4S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide
• SMILES: O=C(Nc1ccc(OCF)c(OC2CCC2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C26H33FN4O4S/c27-17-34-22-6-7-23(30-25(22)35-18-2-1-3-18)29-24(33)20-5-4-19(36-28-12-15-32)16-21(20)31-13-10-26(8-9-26)11-14-31/h4-7,16,18,28,32H,1-3,8-15,17H2,(H,29,30,33)
• InChIKey: SIPWYXMTGSYZOF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178620) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is O=C(Nc1ccc(OCF)c(OC2CCC2)n1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

The InChIKey is SIPWYXMTGSYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c27-17-34-22-6-7-23(30-25(22)35-18-2-1-3-18)29-24(33)20-5-4-19(36-28-12-15-32)16-21(20)31-13-10-26(8-9-26)11-14-31/h4-7,16,18,28,32H,1-3,8-15,17H2,(H,29,30,33).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide has a molecular weight of 516.64 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-cyclobutyloxy-5-(fluoromethoxy)-2-pyridinyl]-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).