N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

C24H36N4O4S2 — CID 4161892

About N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide

N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (PubChem CID 4161892) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
• PubChem CID: 4161892
• Molecular Formula: C24H36N4O4S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
• SMILES: CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1
• InChI: InChI=1S/C24H36N4O4S2/c1-19-8-14-26(15-9-19)11-5-10-25-23(29)17-28-21-16-20(6-7-22(21)33-18-24(28)30)34(31,32)27-12-3-2-4-13-27/h6-7,16,19H,2-5,8-15,17-18H2,1H3,(H,25,29)
• InChIKey: YPRKFQXXLSUQMC-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	2.54
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-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide?

The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide (CID 4161892) is N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide.

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

The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is CC1CCN(CCCNC(=O)CN2C(=O)CSc3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1.

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

The InChIKey is YPRKFQXXLSUQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4S2/c1-19-8-14-26(15-9-19)11-5-10-25-23(29)17-28-21-16-20(6-7-22(21)33-18-24(28)30)34(31,32)27-12-3-2-4-13-27/h6-7,16,19H,2-5,8-15,17-18H2,1H3,(H,25,29).

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

N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 508.71 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 4161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).