N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

C24H33N5O5S — CID 11684805

About N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 11684805) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
• PubChem CID: 11684805
• Molecular Formula: C24H33N5O5S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
• SMILES: Cc1noc(C)c1CN1CC2CN(CCN(CCOc3ccc(C#N)cc3)S(C)(=O)=O)CC(C1)O2
• InChI: InChI=1S/C24H33N5O5S/c1-18-24(19(2)34-26-18)17-28-15-22-13-27(14-23(16-28)33-22)8-9-29(35(3,30)31)10-11-32-21-6-4-20(12-25)5-7-21/h4-7,22-23H,8-11,13-17H2,1-3H3
• InChIKey: ULAIIEKQELHBMP-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 112.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 11684805) is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

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

The canonical SMILES for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is Cc1noc(C)c1CN1CC2CN(CCN(CCOc3ccc(C#N)cc3)S(C)(=O)=O)CC(C1)O2.

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

The InChIKey is ULAIIEKQELHBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-18-24(19(2)34-26-18)17-28-15-22-13-27(14-23(16-28)33-22)8-9-29(35(3,30)31)10-11-32-21-6-4-20(12-25)5-7-21/h4-7,22-23H,8-11,13-17H2,1-3H3.

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

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 11684805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).