trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C19H20IN3O2S — CID 89325717

About trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 89325717) has the molecular formula C19H20IN3O2S and a molecular weight of 481.36 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 89325717
• Molecular Formula: C19H20IN3O2S
• Molecular Weight: 481.36 g/mol
• Exact Mass: 481.03
• IUPAC Name: trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(CI)c3)cc2s1
• InChI: InChI=1S/C19H20IN3O2S/c20-11-12-9-14(7-8-21-12)25-13-5-6-16-18(10-13)26-19(23-16)22-15-3-1-2-4-17(15)24/h5-10,15,17,24H,1-4,11H2,(H,22,23)/t15-,17-/m1/s1
• InChIKey: AUVFEOFXFICNSS-NVXWUHKLSA-N
• XLogP: 5.13
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 89325717) is trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(CI)c3)cc2s1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is AUVFEOFXFICNSS-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H20IN3O2S/c20-11-12-9-14(7-8-21-12)25-13-5-6-16-18(10-13)26-19(23-16)22-15-3-1-2-4-17(15)24/h5-10,15,17,24H,1-4,11H2,(H,22,23)/t15-,17-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 481.36 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-[[2-(iodomethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 89325717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).