2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C26H27FN4O2S — CID 172731130

About 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 172731130) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 172731130
• Molecular Formula: C26H27FN4O2S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCCCC1Nc1nc2ccc(Cn3c(F)nc4cc(C5CC=CCO5)ccc43)cc2s1
• InChI: InChI=1S/C26H27FN4O2S/c27-25-28-20-14-17(23-7-3-4-12-33-23)9-11-21(20)31(25)15-16-8-10-19-24(13-16)34-26(30-19)29-18-5-1-2-6-22(18)32/h3-4,8-11,13-14,18,22-23,32H,1-2,5-7,12,15H2,(H,29,30)
• InChIKey: HUOWEOIICHXROZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.57
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 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 172731130) is 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

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

The canonical SMILES for 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc2ccc(Cn3c(F)nc4cc(C5CC=CCO5)ccc43)cc2s1.

What is the InChIKey of 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is HUOWEOIICHXROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c27-25-28-20-14-17(23-7-3-4-12-33-23)9-11-21(20)31(25)15-16-8-10-19-24(13-16)34-26(30-19)29-18-5-1-2-6-22(18)32/h3-4,8-11,13-14,18,22-23,32H,1-2,5-7,12,15H2,(H,29,30).

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

2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 478.59 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-(3,6-dihydro-2H-pyran-2-yl)-2-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 172731130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).