2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H23BrN4O2S — CID 172729704

About 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 172729704) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 172729704
• Molecular Formula: C22H23BrN4O2S
• Molecular Weight: 487.42 g/mol
• Exact Mass: 486.07
• IUPAC Name: 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCCCC1Nc1nc2ccc(Cn3cnc4cc(OCBr)ccc43)cc2s1
• InChI: InChI=1S/C22H23BrN4O2S/c23-12-29-15-6-8-19-18(10-15)24-13-27(19)11-14-5-7-17-21(9-14)30-22(26-17)25-16-3-1-2-4-20(16)28/h5-10,13,16,20,28H,1-4,11-12H2,(H,25,26)
• InChIKey: HPYCKOHPQILBFN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 172729704) is 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc2ccc(Cn3cnc4cc(OCBr)ccc43)cc2s1.

What is the InChIKey of 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is HPYCKOHPQILBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c23-12-29-15-6-8-19-18(10-15)24-13-27(19)11-14-5-7-17-21(9-14)30-22(26-17)25-16-3-1-2-4-20(16)28/h5-10,13,16,20,28H,1-4,11-12H2,(H,25,26).

What are the key properties of 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 487.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 172729704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).