N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

C31H35N3O2S — CID 46372602

About N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (PubChem CID 46372602) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• PubChem CID: 46372602
• Molecular Formula: C31H35N3O2S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
• SMILES: Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCCN(Cc3ccccc3)C(C)C)C2=O)cc1
• InChI: InChI=1S/C31H35N3O2S/c1-23(2)33(21-26-10-5-4-6-11-26)19-9-18-32-30(35)22-34-27-12-7-8-13-28(27)37-29(31(34)36)20-25-16-14-24(3)15-17-25/h4-8,10-17,20,23H,9,18-19,21-22H2,1-3H3,(H,32,35)/b29-20-
• InChIKey: LSLSCRVVMWRRSQ-BRPDVVIDSA-N
• XLogP: 5.89
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The IUPAC name of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide (CID 46372602) is N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide.

What is the SMILES notation for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The canonical SMILES for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is Cc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCCN(Cc3ccccc3)C(C)C)C2=O)cc1.

What is the InChIKey of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

The InChIKey is LSLSCRVVMWRRSQ-BRPDVVIDSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-23(2)33(21-26-10-5-4-6-11-26)19-9-18-32-30(35)22-34-27-12-7-8-13-28(27)37-29(31(34)36)20-25-16-14-24(3)15-17-25/h4-8,10-17,20,23H,9,18-19,21-22H2,1-3H3,(H,32,35)/b29-20-.

What are the key properties of N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide?

N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide has a molecular weight of 513.71 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(propan-2-yl)amino]propyl]-2-[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide is sourced from PubChem (CID 46372602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).