N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

C28H35N3O2S — CID 5047171

About N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5047171) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 5047171
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(C=C2Sc3ccc(C(=O)NCCCN4C(C)CCCC4C)cc3N(C)C2=O)c1
• InChI: InChI=1S/C28H35N3O2S/c1-19-8-5-11-22(16-19)17-26-28(33)30(4)24-18-23(12-13-25(24)34-26)27(32)29-14-7-15-31-20(2)9-6-10-21(31)3/h5,8,11-13,16-18,20-21H,6-7,9-10,14-15H2,1-4H3,(H,29,32)
• InChIKey: YEWYXWMDBOWRKU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	5.49
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-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5047171) is N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(C=C2Sc3ccc(C(=O)NCCCN4C(C)CCCC4C)cc3N(C)C2=O)c1.

What is the InChIKey of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is YEWYXWMDBOWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-19-8-5-11-22(16-19)17-26-28(33)30(4)24-18-23(12-13-25(24)34-26)27(32)29-14-7-15-31-20(2)9-6-10-21(31)3/h5,8,11-13,16-18,20-21H,6-7,9-10,14-15H2,1-4H3,(H,29,32).

What are the key properties of N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5047171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).