5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole

C25H20N6O2S — CID 139773678

About 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole

5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole (PubChem CID 139773678) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
• PubChem CID: 139773678
• Molecular Formula: C25H20N6O2S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.14
• IUPAC Name: 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
• SMILES: COc1ccc(Cn2nnc(-c3nc4cc(C#Cc5nc(C6CCC6)cs5)ccc4o3)n2)cc1
• InChI: InChI=1S/C25H20N6O2S/c1-32-19-9-5-17(6-10-19)14-31-29-24(28-30-31)25-27-20-13-16(7-11-22(20)33-25)8-12-23-26-21(15-34-23)18-3-2-4-18/h5-7,9-11,13,15,18H,2-4,14H2,1H3
• InChIKey: ZEAYCIQNLHPHET-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 91.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole?

The IUPAC name of 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole (CID 139773678) is 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole?

The canonical SMILES for 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole is COc1ccc(Cn2nnc(-c3nc4cc(C#Cc5nc(C6CCC6)cs5)ccc4o3)n2)cc1.

What is the InChIKey of 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole?

The InChIKey is ZEAYCIQNLHPHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-32-19-9-5-17(6-10-19)14-31-29-24(28-30-31)25-27-20-13-16(7-11-22(20)33-25)8-12-23-26-21(15-34-23)18-3-2-4-18/h5-7,9-11,13,15,18H,2-4,14H2,1H3.

What are the key properties of 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole?

5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole has a molecular weight of 468.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 139773678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).