4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol

C22H25N5O2S — CID 87421347

About 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol

4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol (PubChem CID 87421347) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
• PubChem CID: 87421347
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol
• SMILES: Cc1cnc(-c2cc(Oc3ccc4nc(NC(CO)CC(C)C)sc4c3)ccn2)[nH]1
• InChI: InChI=1S/C22H25N5O2S/c1-13(2)8-15(12-28)26-22-27-18-5-4-16(10-20(18)30-22)29-17-6-7-23-19(9-17)21-24-11-14(3)25-21/h4-7,9-11,13,15,28H,8,12H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: LIGBGFPFHDBRQQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?

The IUPAC name of 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol (CID 87421347) is 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol.

What is the SMILES notation for 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?

The canonical SMILES for 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol is Cc1cnc(-c2cc(Oc3ccc4nc(NC(CO)CC(C)C)sc4c3)ccn2)[nH]1.

What is the InChIKey of 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?

The InChIKey is LIGBGFPFHDBRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-13(2)8-15(12-28)26-22-27-18-5-4-16(10-20(18)30-22)29-17-6-7-23-19(9-17)21-24-11-14(3)25-21/h4-7,9-11,13,15,28H,8,12H2,1-3H3,(H,24,25)(H,26,27).

What are the key properties of 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol?

4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol has a molecular weight of 423.54 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[[6-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 87421347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).