cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

C21H24N2O2S — CID 159645683

About cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 159645683) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• PubChem CID: 159645683
• Molecular Formula: C21H24N2O2S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16
• IUPAC Name: cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• SMILES: CCc1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
• InChI: InChI=1S/C21H24N2O2S/c1-2-15-12-17(9-10-22-15)25-16-7-8-18-20(13-16)26-21(23-18)11-14-5-3-4-6-19(14)24/h7-10,12-14,19,24H,2-6,11H2,1H3/t14-,19+/m0/s1
• InChIKey: MQXQUHIQPMXYBT-IFXJQAMLSA-N
• XLogP: 5.14
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The IUPAC name of cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (CID 159645683) is cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

What is the SMILES notation for cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The canonical SMILES for cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is CCc1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.

What is the InChIKey of cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The InChIKey is MQXQUHIQPMXYBT-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-2-15-12-17(9-10-22-15)25-16-7-8-18-20(13-16)26-21(23-18)11-14-5-3-4-6-19(14)24/h7-10,12-14,19,24H,2-6,11H2,1H3/t14-,19+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 368.50 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[6-[(2-ethyl-4-pyridinyl)oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 159645683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).