N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane

C23H28N2O5S — CID 162108867

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane (PubChem CID 162108867) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
• PubChem CID: 162108867
• Molecular Formula: C23H28N2O5S
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
• SMILES: C=S(=O)(O)c1ccc(C)cc1.O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H18N2O3.C8H10O2S/c18-15(11-1-2-13-14(7-11)20-9-19-13)16-12-8-17-5-3-10(12)4-6-17;1-7-3-5-8(6-4-7)11(2,9)10/h1-2,7,10,12H,3-6,8-9H2,(H,16,18);3-6H,2H2,1H3,(H,9,10)/t12-;/m0./s1
• InChIKey: ZFWNRKCDUVETPF-YDALLXLXSA-N
• XLogP: 2.78
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane (CID 162108867) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane.

What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane is C=S(=O)(O)c1ccc(C)cc1.O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

The InChIKey is ZFWNRKCDUVETPF-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18N2O3.C8H10O2S/c18-15(11-1-2-13-14(7-11)20-9-19-13)16-12-8-17-5-3-10(12)4-6-17;1-7-3-5-8(6-4-7)11(2,9)10/h1-2,7,10,12H,3-6,8-9H2,(H,16,18);3-6H,2H2,1H3,(H,9,10)/t12-;/m0./s1.

What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane?

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane has a molecular weight of 444.55 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane is sourced from PubChem (CID 162108867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).