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

C25H32N4O5S2 — CID 20968190

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

N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 20968190) has the molecular formula C25H32N4O5S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
• PubChem CID: 20968190
• Molecular Formula: C25H32N4O5S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
• SMILES: CCN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1
• InChI: InChI=1S/C25H32N4O5S2/c1-2-27(20-7-4-3-5-8-20)12-6-11-26-24(30)18-29-22-17-21(9-10-23(22)35-19-25(29)31)36(32,33)28-13-15-34-16-14-28/h3-5,7-10,17H,2,6,11-16,18-19H2,1H3,(H,26,30)
• InChIKey: RKINMHWBBSPEDA-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide?

The IUPAC name of N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 20968190) is N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide.

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

The canonical SMILES for N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is CCN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)c1ccccc1.

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

The InChIKey is RKINMHWBBSPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S2/c1-2-27(20-7-4-3-5-8-20)12-6-11-26-24(30)18-29-22-17-21(9-10-23(22)35-19-25(29)31)36(32,33)28-13-15-34-16-14-28/h3-5,7-10,17H,2,6,11-16,18-19H2,1H3,(H,26,30).

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

N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 2.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-ethylanilino)propyl]-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 20968190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).