cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

C25H28N4O2S — CID 147129468

About cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 147129468) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• PubChem CID: 147129468
• Molecular Formula: C25H28N4O2S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.19
• IUPAC Name: cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
• SMILES: Cc1nn(C)c(C)c1-c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1
• InChI: InChI=1S/C25H28N4O2S/c1-15-25(16(2)29(3)28-15)21-13-19(10-11-26-21)31-18-8-9-20-23(14-18)32-24(27-20)12-17-6-4-5-7-22(17)30/h8-11,13-14,17,22,30H,4-7,12H2,1-3H3/t17-,22+/m0/s1
• InChIKey: BPXSEGLEPXQDMX-HTAPYJJXSA-N
• XLogP: 5.59
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.59
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-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The IUPAC name of cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (CID 147129468) is cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

What is the SMILES notation for cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The canonical SMILES for cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is Cc1nn(C)c(C)c1-c1cc(Oc2ccc3nc(C[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.

What is the InChIKey of cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

The InChIKey is BPXSEGLEPXQDMX-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-15-25(16(2)29(3)28-15)21-13-19(10-11-26-21)31-18-8-9-20-23(14-18)32-24(27-20)12-17-6-4-5-7-22(17)30/h8-11,13-14,17,22,30H,4-7,12H2,1-3H3/t17-,22+/m0/s1.

What are the key properties of cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?

cis-(1R,2S)-2-[[6-[[2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 448.59 g/mol, XLogP of 5.59, 5 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-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 147129468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).