3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide

C29H37FN4O3S — CID 170179386

About 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide

3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide (PubChem CID 170179386) has the molecular formula C29H37FN4O3S and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide
• PubChem CID: 170179386
• Molecular Formula: C29H37FN4O3S
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide
• SMILES: O=C(Nc1ccc(SNCCO)cc1N1CCC2(CC1)CC2)c1ccc(OCF)c(N2CCC3(CC3)C2)c1
• InChI: InChI=1S/C29H37FN4O3S/c30-20-37-26-4-1-21(17-25(26)34-15-11-29(19-34)7-8-29)27(36)32-23-3-2-22(38-31-12-16-35)18-24(23)33-13-9-28(5-6-28)10-14-33/h1-4,17-18,31,35H,5-16,19-20H2,(H,32,36)
• InChIKey: VVISATQXDPXCDA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 77.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide?

The IUPAC name of 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide (CID 170179386) is 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide.

What is the SMILES notation for 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide?

The canonical SMILES for 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide is O=C(Nc1ccc(SNCCO)cc1N1CCC2(CC1)CC2)c1ccc(OCF)c(N2CCC3(CC3)C2)c1.

What is the InChIKey of 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide?

The InChIKey is VVISATQXDPXCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3S/c30-20-37-26-4-1-21(17-25(26)34-15-11-29(19-34)7-8-29)27(36)32-23-3-2-22(38-31-12-16-35)18-24(23)33-13-9-28(5-6-28)10-14-33/h1-4,17-18,31,35H,5-16,19-20H2,(H,32,36).

What are the key properties of 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide?

3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide has a molecular weight of 540.71 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-azaspiro[2.4]heptan-5-yl)-N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylphenyl]-4-(fluoromethoxy)benzamide is sourced from PubChem (CID 170179386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).