(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C31H33N3O2S — CID 46374318

About (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46374318) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• PubChem CID: 46374318
• Molecular Formula: C31H33N3O2S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.23
• IUPAC Name: (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
• SMILES: O=C1Nc2cc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)ccc2S/C1=C\c1ccccc1
• InChI: InChI=1S/C31H33N3O2S/c35-30(32-16-7-17-34-18-14-25(15-19-34)20-23-8-3-1-4-9-23)26-12-13-28-27(22-26)33-31(36)29(37-28)21-24-10-5-2-6-11-24/h1-6,8-13,21-22,25H,7,14-20H2,(H,32,35)(H,33,36)/b29-21-
• InChIKey: MOCASBAAOYVBGK-ANYBSYGZSA-N
• XLogP: 5.85
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
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)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The IUPAC name of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46374318) is (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C1Nc2cc(C(=O)NCCCN3CCC(Cc4ccccc4)CC3)ccc2S/C1=C\c1ccccc1.

What is the InChIKey of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

The InChIKey is MOCASBAAOYVBGK-ANYBSYGZSA-N. The full InChI is InChI=1S/C31H33N3O2S/c35-30(32-16-7-17-34-18-14-25(15-19-34)20-23-8-3-1-4-9-23)26-12-13-28-27(22-26)33-31(36)29(37-28)21-24-10-5-2-6-11-24/h1-6,8-13,21-22,25H,7,14-20H2,(H,32,35)(H,33,36)/b29-21-.

What are the key properties of (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?

(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 511.69 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46374318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).