trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C24H24N6OS — CID 89498268

About trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89498268) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 89498268
• Molecular Formula: C24H24N6OS
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.17
• IUPAC Name: trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cc3cnc4cc(-n5ccnc5)ccn34)cc2s1
• InChI: InChI=1S/C24H24N6OS/c31-21-4-2-1-3-19(21)27-24-28-20-6-5-16(12-22(20)32-24)11-18-14-26-23-13-17(7-9-30(18)23)29-10-8-25-15-29/h5-10,12-15,19,21,31H,1-4,11H2,(H,27,28)/t19-,21-/m1/s1
• InChIKey: QPZHSFXYOLNLFR-TZIWHRDSSA-N
• XLogP: 4.44
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89498268) is trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cc3cnc4cc(-n5ccnc5)ccn34)cc2s1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is QPZHSFXYOLNLFR-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H24N6OS/c31-21-4-2-1-3-19(21)27-24-28-20-6-5-16(12-22(20)32-24)11-18-14-26-23-13-17(7-9-30(18)23)29-10-8-25-15-29/h5-10,12-15,19,21,31H,1-4,11H2,(H,27,28)/t19-,21-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 444.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-[(7-imidazol-1-ylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89498268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).