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

C29H37FN4O3S — CID 170178588

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

N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide (PubChem CID 170178588) has the molecular formula C29H37FN4O3S and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide.

Molecular Properties

• Compound Name: N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
• PubChem CID: 170178588
• Molecular Formula: C29H37FN4O3S
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide
• SMILES: O=C(Nc1ccc(OCF)c(N2CCC3(CC3)C2)c1)c1ccc(SNCCO)cc1N1CCC2(CC1)CC2
• InChI: InChI=1S/C29H37FN4O3S/c30-20-37-26-4-1-21(17-25(26)34-15-11-29(19-34)7-8-29)32-27(36)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: MZUNDPFNTUXKGO-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 N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?

The IUPAC name of N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide (CID 170178588) is N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide.

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

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

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

The InChIKey is MZUNDPFNTUXKGO-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)32-27(36)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 N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide?

N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide 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 N-[3-(5-azaspiro[2.4]heptan-5-yl)-4-(fluoromethoxy)phenyl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylamino)sulfanylbenzamide is sourced from PubChem (CID 170178588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).