4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol

C25H25N5O2S — CID 123547118

About 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol

4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol (PubChem CID 123547118) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol
• PubChem CID: 123547118
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol
• SMILES: COc1ccc(-c2ccc3nc(Nc4cccc(N=CC5CCC(O)CC5)n4)sc3c2)cn1
• InChI: InChI=1S/C25H25N5O2S/c1-32-24-12-8-18(15-27-24)17-7-11-20-21(13-17)33-25(28-20)30-23-4-2-3-22(29-23)26-14-16-5-9-19(31)10-6-16/h2-4,7-8,11-16,19,31H,5-6,9-10H2,1H3,(H,28,29,30)
• InChIKey: NATDHQDRLLBTAA-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 92.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol?

The IUPAC name of 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol (CID 123547118) is 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol?

The canonical SMILES for 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol is COc1ccc(-c2ccc3nc(Nc4cccc(N=CC5CCC(O)CC5)n4)sc3c2)cn1.

What is the InChIKey of 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol?

The InChIKey is NATDHQDRLLBTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-32-24-12-8-18(15-27-24)17-7-11-20-21(13-17)33-25(28-20)30-23-4-2-3-22(29-23)26-14-16-5-9-19(31)10-6-16/h2-4,7-8,11-16,19,31H,5-6,9-10H2,1H3,(H,28,29,30).

What are the key properties of 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol?

4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol has a molecular weight of 459.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[6-(6-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]iminomethyl]cyclohexan-1-ol is sourced from PubChem (CID 123547118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).