4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C23H24N2O3S — CID 28696025

About 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 28696025) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
• PubChem CID: 28696025
• Molecular Formula: C23H24N2O3S
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.15
• IUPAC Name: 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
• SMILES: Cc1cccc(OCCCCN2C(=O)COc3ccc(-c4csc(C)n4)cc32)c1
• InChI: InChI=1S/C23H24N2O3S/c1-16-6-5-7-19(12-16)27-11-4-3-10-25-21-13-18(20-15-29-17(2)24-20)8-9-22(21)28-14-23(25)26/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3
• InChIKey: LAAOKCNYDCYQKL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?

The IUPAC name of 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 28696025) is 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is Cc1cccc(OCCCCN2C(=O)COc3ccc(-c4csc(C)n4)cc32)c1.

What is the InChIKey of 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?

The InChIKey is LAAOKCNYDCYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-16-6-5-7-19(12-16)27-11-4-3-10-25-21-13-18(20-15-29-17(2)24-20)8-9-22(21)28-14-23(25)26/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3.

What are the key properties of 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?

4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 408.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).