4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol

C28H36N4O4S — CID 123755904

About 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol (PubChem CID 123755904) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol.

Molecular Properties

• Compound Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
• PubChem CID: 123755904
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol
• SMILES: Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C1CC2C(O)C1O
• InChI: InChI=1S/C28H36N4O4S/c33-24-19-13-20(25(24)34)23-22(19)27(35)32(28(23)36)15-17-6-2-1-5-16(17)14-30-9-11-31(12-10-30)26-18-7-3-4-8-21(18)37-29-26/h3-4,7-8,16-17,19-20,24-25,33-36H,1-2,5-6,9-15H2
• InChIKey: NPSLPKZLQBQBBU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 105.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol?

The IUPAC name of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol (CID 123755904) is 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol.

What is the SMILES notation for 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol?

The canonical SMILES for 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C1CC2C(O)C1O.

What is the InChIKey of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol?

The InChIKey is NPSLPKZLQBQBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c33-24-19-13-20(25(24)34)23-22(19)27(35)32(28(23)36)15-17-6-2-1-5-16(17)14-30-9-11-31(12-10-30)26-18-7-3-4-8-21(18)37-29-26/h3-4,7-8,16-17,19-20,24-25,33-36H,1-2,5-6,9-15H2.

What are the key properties of 4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol?

4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol has a molecular weight of 524.69 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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[5.2.1.02,6]deca-2,5-diene-3,5,8,9-tetrol is sourced from PubChem (CID 123755904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).