(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

C28H35N3O2S — CID 92657146

About (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 92657146) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 92657146
• Molecular Formula: C28H35N3O2S
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.24
• IUPAC Name: (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1ccccc1/C=C1\Sc2ccc(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)cc2N(C)C1=O
• InChI: InChI=1S/C28H35N3O2S/c1-19-14-20(2)18-31(17-19)13-7-12-29-27(32)23-10-11-25-24(15-23)30(4)28(33)26(34-25)16-22-9-6-5-8-21(22)3/h5-6,8-11,15-16,19-20H,7,12-14,17-18H2,1-4H3,(H,29,32)/b26-16-/t19-,20+
• InChIKey: GXZSORODJPBZCV-YWLYXACTSA-N
• XLogP: 5.20
• 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	5.20
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 (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 92657146) is (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccccc1/C=C1\Sc2ccc(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)cc2N(C)C1=O.

What is the InChIKey of (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is GXZSORODJPBZCV-YWLYXACTSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-19-14-20(2)18-31(17-19)13-7-12-29-27(32)23-10-11-25-24(15-23)30(4)28(33)26(34-25)16-22-9-6-5-8-21(22)3/h5-6,8-11,15-16,19-20H,7,12-14,17-18H2,1-4H3,(H,29,32)/b26-16-/t19-,20+.

What are the key properties of (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 477.67 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-2-[(2-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 92657146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).