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

C20H19Cl2N5OS — CID 89498450

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

trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89498450) has the molecular formula C20H19Cl2N5OS and a molecular weight of 448.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[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-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 89498450
• Molecular Formula: C20H19Cl2N5OS
• Molecular Weight: 448.38 g/mol
• Exact Mass: 447.07
• IUPAC Name: trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(Cl)c(Cl)nc43)cc2s1
• InChI: InChI=1S/C20H19Cl2N5OS/c21-12-8-15-19(26-18(12)22)27(10-23-15)9-11-5-6-14-17(7-11)29-20(25-14)24-13-3-1-2-4-16(13)28/h5-8,10,13,16,28H,1-4,9H2,(H,24,25)/t13-,16-/m1/s1
• InChIKey: BEKDUIWQBTWKAP-CZUORRHYSA-N
• XLogP: 5.11
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[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-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89498450) is trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[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-[(5,6-dichloroimidazo[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-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Cn3cnc4cc(Cl)c(Cl)nc43)cc2s1.

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

The InChIKey is BEKDUIWQBTWKAP-CZUORRHYSA-N. The full InChI is InChI=1S/C20H19Cl2N5OS/c21-12-8-15-19(26-18(12)22)27(10-23-15)9-11-5-6-14-17(7-11)29-20(25-14)24-13-3-1-2-4-16(13)28/h5-8,10,13,16,28H,1-4,9H2,(H,24,25)/t13-,16-/m1/s1.

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

trans-(1R,2R)-2-[[6-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 448.38 g/mol, XLogP of 5.11, 4 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-[(5,6-dichloroimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89498450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).