4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C29H36N4O2S — CID 123641313

About 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 123641313) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 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]undeca-2,5,8-triene-3,5-diol.

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]undeca-2,5,8-triene-3,5-diol
• PubChem CID: 123641313
• Molecular Formula: C29H36N4O2S
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.26
• IUPAC Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
• SMILES: Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C1C=CC2CC1
• InChI: InChI=1S/C29H36N4O2S/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/h3-4,7-10,19-22,34-35H,1-2,5-6,11-18H2
• InChIKey: UIMDOBIUNLNWTH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 64.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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]undeca-2,5,8-triene-3,5-diol?

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]undeca-2,5,8-triene-3,5-diol (CID 123641313) is 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

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]undeca-2,5,8-triene-3,5-diol?

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]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C1C=CC2CC1.

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]undeca-2,5,8-triene-3,5-diol?

The InChIKey is UIMDOBIUNLNWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2S/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/h3-4,7-10,19-22,34-35H,1-2,5-6,11-18H2.

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]undeca-2,5,8-triene-3,5-diol?

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 504.70 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 123641313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).