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

C26H28N4O2S — CID 159535285

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

cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 159535285) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• PubChem CID: 159535285
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• SMILES: CN(C)c1ccc(-c2cc(Oc3ccc4nc(C[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)cn1
• InChI: InChI=1S/C26H28N4O2S/c1-30(2)25-10-7-18(16-28-25)22-14-20(11-12-27-22)32-19-8-9-21-24(15-19)33-26(29-21)13-17-5-3-4-6-23(17)31/h7-12,14-17,23,31H,3-6,13H2,1-2H3/t17-,23+/m0/s1
• InChIKey: MDMVSYWAZMKZNW-GAJHUEQPSA-N
• XLogP: 5.71
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (CID 159535285) is cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

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

The canonical SMILES for cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is CN(C)c1ccc(-c2cc(Oc3ccc4nc(C[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)cn1.

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

The InChIKey is MDMVSYWAZMKZNW-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-30(2)25-10-7-18(16-28-25)22-14-20(11-12-27-22)32-19-8-9-21-24(15-19)33-26(29-21)13-17-5-3-4-6-23(17)31/h7-12,14-17,23,31H,3-6,13H2,1-2H3/t17-,23+/m0/s1.

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

cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 460.60 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[6-[[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 159535285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).