N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C25H32N4O6S — CID 20864208

About N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 20864208) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 20864208
• Molecular Formula: C25H32N4O6S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: COc1ccc(N2CCN(C(=O)C(CC(C)C)NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1
• InChI: InChI=1S/C25H32N4O6S/c1-17(2)15-21(26-36(32,33)20-9-10-22-23(16-20)35-25(31)27(22)3)24(30)29-13-11-28(12-14-29)18-5-7-19(34-4)8-6-18/h5-10,16-17,21,26H,11-15H2,1-4H3
• InChIKey: WANILIRSKDQERH-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 114.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 20864208) is N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is COc1ccc(N2CCN(C(=O)C(CC(C)C)NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1.

What is the InChIKey of N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

The InChIKey is WANILIRSKDQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-17(2)15-21(26-36(32,33)20-9-10-22-23(16-20)35-25(31)27(22)3)24(30)29-13-11-28(12-14-29)18-5-7-19(34-4)8-6-18/h5-10,16-17,21,26H,11-15H2,1-4H3.

What are the key properties of N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?

N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 516.62 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 20864208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).