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

C22H29N5O5S — CID 11670095

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

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide (PubChem CID 11670095) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 11670095
• Molecular Formula: C22H29N5O5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1oncc1S(=O)(=O)NCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2
• InChI: InChI=1S/C22H29N5O5S/c1-17-22(12-24-32-17)33(28,29)25-7-9-27-15-20-13-26(14-21(16-27)31-20)8-2-10-30-19-5-3-18(11-23)4-6-19/h3-6,12,20-21,25H,2,7-10,13-16H2,1H3
• InChIKey: DIJXFMJAYGGVBL-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	0.99
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-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide (CID 11670095) is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide.

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

The canonical SMILES for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide is Cc1oncc1S(=O)(=O)NCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2.

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

The InChIKey is DIJXFMJAYGGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-17-22(12-24-32-17)33(28,29)25-7-9-27-15-20-13-26(14-21(16-27)31-20)8-2-10-30-19-5-3-18(11-23)4-6-19/h3-6,12,20-21,25H,2,7-10,13-16H2,1H3.

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

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide has a molecular weight of 475.57 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11670095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).