N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

C26H40N4O4S2 — CID 92504490

About N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 92504490) has the molecular formula C26H40N4O4S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 92504490
• Molecular Formula: C26H40N4O4S2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)C(=O)CS3)CC1
• InChI: InChI=1S/C26H40N4O4S2/c1-19-7-11-29(12-8-19)36(33,34)22-5-6-24-23(14-22)30(26(32)18-35-24)17-25(31)27-9-4-10-28-15-20(2)13-21(3)16-28/h5-6,14,19-21H,4,7-13,15-18H2,1-3H3,(H,27,31)/t20-,21-/m1/s1
• InChIKey: XIGIWTLDAMHNLD-NHCUHLMSSA-N
• XLogP: 3.03
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	3.03
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 92504490) is N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2C[C@H](C)C[C@@H](C)C2)C(=O)CS3)CC1.

What is the InChIKey of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is XIGIWTLDAMHNLD-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H40N4O4S2/c1-19-7-11-29(12-8-19)36(33,34)22-5-6-24-23(14-22)30(26(32)18-35-24)17-25(31)27-9-4-10-28-15-20(2)13-21(3)16-28/h5-6,14,19-21H,4,7-13,15-18H2,1-3H3,(H,27,31)/t20-,21-/m1/s1.

What are the key properties of N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide?

N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 536.76 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[6-(4-methylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 92504490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).