N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C24H33N5O5S — CID 11526246

About N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 11526246) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 11526246
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)NCCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2
• InChI: InChI=1S/C24H33N5O5S/c1-18-24(19(2)34-27-18)35(30,31)26-9-3-10-28-14-22-16-29(17-23(15-28)33-22)11-4-12-32-21-7-5-20(13-25)6-8-21/h5-8,22-23,26H,3-4,9-12,14-17H2,1-2H3
• InChIKey: CFTVZSZBSXXYLF-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 11526246) is N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2.

What is the InChIKey of N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is CFTVZSZBSXXYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-18-24(19(2)34-27-18)35(30,31)26-9-3-10-28-14-22-16-29(17-23(15-28)33-22)11-4-12-32-21-7-5-20(13-25)6-8-21/h5-8,22-23,26H,3-4,9-12,14-17H2,1-2H3.

What are the key properties of N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?

N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 503.63 g/mol, XLogP of 1.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11526246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).