4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

C29H38N4O2S — CID 67446128

About 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (PubChem CID 67446128) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.

Molecular Properties

• Compound Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
• PubChem CID: 67446128
• Molecular Formula: C29H38N4O2S
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.27
• IUPAC Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
• SMILES: O=C1C2C3CCC(CC3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
• InChI: InChI=1S/C29H38N4O2S/c34-28-25-19-9-10-20(12-11-19)26(25)29(35)33(28)18-22-6-2-1-5-21(22)17-31-13-15-32(16-14-31)27-23-7-3-4-8-24(23)36-30-27/h3-4,7-8,19-22,25-26H,1-2,5-6,9-18H2
• InChIKey: JPVVKPNPQOUZMP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?

The IUPAC name of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione (CID 67446128) is 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione.

What is the SMILES notation for 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?

The canonical SMILES for 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is O=C1C2C3CCC(CC3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1.

What is the InChIKey of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?

The InChIKey is JPVVKPNPQOUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c34-28-25-19-9-10-20(12-11-19)26(25)29(35)33(28)18-22-6-2-1-5-21(22)17-31-13-15-32(16-14-31)27-23-7-3-4-8-24(23)36-30-27/h3-4,7-8,19-22,25-26H,1-2,5-6,9-18H2.

What are the key properties of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione?

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione has a molecular weight of 506.72 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione is sourced from PubChem (CID 67446128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).