trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C26H27FN4O2S — CID 86681215

About trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 86681215) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 86681215
• Molecular Formula: C26H27FN4O2S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.18
• IUPAC Name: trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(C5=CCOCC5)cc(F)c43)cc2s1
• InChI: InChI=1S/C26H27FN4O2S/c27-19-12-18(17-7-9-33-10-8-17)13-22-25(19)31(15-28-22)14-16-5-6-21-24(11-16)34-26(30-21)29-20-3-1-2-4-23(20)32/h5-7,11-13,15,20,23,32H,1-4,8-10,14H2,(H,29,30)/t20-,23-/m1/s1
• InChIKey: BRFVKZHLBDEXON-NFBKMPQASA-N
• XLogP: 5.35
• 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	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 86681215) is trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(C5=CCOCC5)cc(F)c43)cc2s1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is BRFVKZHLBDEXON-NFBKMPQASA-N. The full InChI is InChI=1S/C26H27FN4O2S/c27-19-12-18(17-7-9-33-10-8-17)13-22-25(19)31(15-28-22)14-16-5-6-21-24(11-16)34-26(30-21)29-20-3-1-2-4-23(20)32/h5-7,11-13,15,20,23,32H,1-4,8-10,14H2,(H,29,30)/t20-,23-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 478.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-[[5-(3,6-dihydro-2H-pyran-4-yl)-7-fluorobenzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 86681215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).