trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C21H22BrN5O2S — CID 89498650

About trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89498650) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 89498650
• Molecular Formula: C21H22BrN5O2S
• Molecular Weight: 488.41 g/mol
• Exact Mass: 487.07
• IUPAC Name: trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: COc1nc2c(cc1Br)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1
• InChI: InChI=1S/C21H22BrN5O2S/c1-29-20-13(22)9-16-19(26-20)27(11-23-16)10-12-6-7-15-18(8-12)30-21(25-15)24-14-4-2-3-5-17(14)28/h6-9,11,14,17,28H,2-5,10H2,1H3,(H,24,25)/t14-,17-/m1/s1
• InChIKey: BWCCVZDKIIPWCL-RHSMWYFYSA-N
• XLogP: 4.58
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89498650) is trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1nc2c(cc1Br)ncn2Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is BWCCVZDKIIPWCL-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-29-20-13(22)9-16-19(26-20)27(11-23-16)10-12-6-7-15-18(8-12)30-21(25-15)24-14-4-2-3-5-17(14)28/h6-9,11,14,17,28H,2-5,10H2,1H3,(H,24,25)/t14-,17-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 488.41 g/mol, XLogP of 4.58, 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-[(6-bromo-5-methoxyimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89498650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).