N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C25H38N4O5S — CID 20876459

About N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 20876459) has the molecular formula C25H38N4O5S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 20876459
• Molecular Formula: C25H38N4O5S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.26
• IUPAC Name: N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCC(C)C2)C(=O)CO3)CC1
• InChI: InChI=1S/C25H38N4O5S/c1-19-8-13-28(14-9-19)35(32,33)21-6-7-23-22(15-21)29(25(31)18-34-23)17-24(30)26-10-4-12-27-11-3-5-20(2)16-27/h6-7,15,19-20H,3-5,8-14,16-18H2,1-2H3,(H,26,30)
• InChIKey: VIVSSNFQUWLSLN-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 20876459) is N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

What is the SMILES notation for N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The canonical SMILES for N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCC(C)C2)C(=O)CO3)CC1.

What is the InChIKey of N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

The InChIKey is VIVSSNFQUWLSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O5S/c1-19-8-13-28(14-9-19)35(32,33)21-6-7-23-22(15-21)29(25(31)18-34-23)17-24(30)26-10-4-12-27-11-3-5-20(2)16-27/h6-7,15,19-20H,3-5,8-14,16-18H2,1-2H3,(H,26,30).

What are the key properties of N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide?

N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 506.67 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methylpiperidin-1-yl)propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 20876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).