4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

C26H28N8OS — CID 53379681

About 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 53379681) has the molecular formula C26H28N8OS and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
• PubChem CID: 53379681
• Molecular Formula: C26H28N8OS
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
• SMILES: Cc1nccn1Cc1cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)nc(NC2CCC(O)CC2)c1
• InChI: InChI=1S/C26H28N8OS/c1-16-27-8-9-34(16)15-17-10-24(30-20-3-5-21(35)6-4-20)32-25(11-17)33-26-31-22-7-2-18(12-23(22)36-26)19-13-28-29-14-19/h2,7-14,20-21,35H,3-6,15H2,1H3,(H,28,29)(H2,30,31,32,33)
• InChIKey: BNNHDMXXUFGVEZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 116.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol (CID 53379681) is 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is Cc1nccn1Cc1cc(Nc2nc3ccc(-c4cn[nH]c4)cc3s2)nc(NC2CCC(O)CC2)c1.

What is the InChIKey of 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?

The InChIKey is BNNHDMXXUFGVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS/c1-16-27-8-9-34(16)15-17-10-24(30-20-3-5-21(35)6-4-20)32-25(11-17)33-26-31-22-7-2-18(12-23(22)36-26)19-13-28-29-14-19/h2,7-14,20-21,35H,3-6,15H2,1H3,(H,28,29)(H2,30,31,32,33).

What are the key properties of 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol?

4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 500.63 g/mol, XLogP of 5.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-methylimidazol-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53379681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).