(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C26H31N3O2S — CID 46259081

About (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46259081) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46259081
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCN(C)C4CCCCC4)cc3NC2=O)c1
• InChI: InChI=1S/C26H31N3O2S/c1-18-7-6-8-19(15-18)16-24-26(31)28-22-17-20(11-12-23(22)32-24)25(30)27-13-14-29(2)21-9-4-3-5-10-21/h6-8,11-12,15-17,21H,3-5,9-10,13-14H2,1-2H3,(H,27,30)(H,28,31)/b24-16+
• InChIKey: GZERWNCUUUMUOU-LFVJCYFKSA-N
• XLogP: 5.07
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46259081) is (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is Cc1cccc(/C=C2/Sc3ccc(C(=O)NCCN(C)C4CCCCC4)cc3NC2=O)c1.

What is the InChIKey of (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is GZERWNCUUUMUOU-LFVJCYFKSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-18-7-6-8-19(15-18)16-24-26(31)28-22-17-20(11-12-23(22)32-24)25(30)27-13-14-29(2)21-9-4-3-5-10-21/h6-8,11-12,15-17,21H,3-5,9-10,13-14H2,1-2H3,(H,27,30)(H,28,31)/b24-16+.

What are the key properties of (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46259081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).