(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

C29H39N3O3S — CID 46250115

About (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 46250115) has the molecular formula C29H39N3O3S and a molecular weight of 509.72 g/mol. Its IUPAC name is (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46250115
• Molecular Formula: C29H39N3O3S
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.27
• IUPAC Name: (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc3N(C)C2=O)cc1
• InChI: InChI=1S/C29H39N3O3S/c1-20(2)18-32(19-21(3)4)15-7-14-30-28(33)23-10-13-26-25(17-23)31(5)29(34)27(36-26)16-22-8-11-24(35-6)12-9-22/h8-13,16-17,20-21H,7,14-15,18-19H2,1-6H3,(H,30,33)/b27-16-
• InChIKey: XYMNTQHTHOOODE-YUMHPJSZSA-N
• XLogP: 5.54
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide (CID 46250115) is (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc3N(C)C2=O)cc1.

What is the InChIKey of (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is XYMNTQHTHOOODE-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H39N3O3S/c1-20(2)18-32(19-21(3)4)15-7-14-30-28(33)23-10-13-26-25(17-23)31(5)29(34)27(36-26)16-22-8-11-24(35-6)12-9-22/h8-13,16-17,20-21H,7,14-15,18-19H2,1-6H3,(H,30,33)/b27-16-.

What are the key properties of (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide?

(2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 509.72 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[bis(2-methylpropyl)amino]propyl]-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46250115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).