N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C25H29N5OS — CID 87421423

About N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 87421423) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
• PubChem CID: 87421423
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
• SMILES: Cc1nc(-c2cc(Oc3ccc4nc(NC(C)C5CCCCC5)sc4c3)ccn2)[nH]c1C
• InChI: InChI=1S/C25H29N5OS/c1-15-16(2)28-24(27-15)22-13-20(11-12-26-22)31-19-9-10-21-23(14-19)32-25(30-21)29-17(3)18-7-5-4-6-8-18/h9-14,17-18H,4-8H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: OPTPVSXYNXOCSJ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The IUPAC name of N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 87421423) is N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is Cc1nc(-c2cc(Oc3ccc4nc(NC(C)C5CCCCC5)sc4c3)ccn2)[nH]c1C.

What is the InChIKey of N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

The InChIKey is OPTPVSXYNXOCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-15-16(2)28-24(27-15)22-13-20(11-12-26-22)31-19-9-10-21-23(14-19)32-25(30-21)29-17(3)18-7-5-4-6-8-18/h9-14,17-18H,4-8H2,1-3H3,(H,27,28)(H,29,30).

What are the key properties of N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?

N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 447.61 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylethyl)-6-[[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87421423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).