trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C21H23N5O2S — CID 89498852

About trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89498852) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 89498852
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: OCc1ccc2ncc(Cc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)n2n1
• InChI: InChI=1S/C21H23N5O2S/c27-12-14-6-8-20-22-11-15(26(20)25-14)9-13-5-7-17-19(10-13)29-21(24-17)23-16-3-1-2-4-18(16)28/h5-8,10-11,16,18,27-28H,1-4,9,12H2,(H,23,24)/t16-,18-/m1/s1
• InChIKey: HSYCUJSCOUQBFG-SJLPKXTDSA-N
• XLogP: 3.14
• TPSA: 95.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89498852) is trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OCc1ccc2ncc(Cc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)n2n1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is HSYCUJSCOUQBFG-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-12-14-6-8-20-22-11-15(26(20)25-14)9-13-5-7-17-19(10-13)29-21(24-17)23-16-3-1-2-4-18(16)28/h5-8,10-11,16,18,27-28H,1-4,9,12H2,(H,23,24)/t16-,18-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 409.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-[[6-(hydroxymethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89498852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).