2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide

C32H35N3O2S — CID 46372627

About 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide

2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide (PubChem CID 46372627) has the molecular formula C32H35N3O2S and a molecular weight of 525.72 g/mol. Its IUPAC name is 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
• PubChem CID: 46372627
• Molecular Formula: C32H35N3O2S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide
• SMILES: O=C(CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21)NCCCN1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H35N3O2S/c36-31(33-18-9-19-34-20-16-27(17-21-34)22-25-10-3-1-4-11-25)24-35-28-14-7-8-15-29(28)38-30(32(35)37)23-26-12-5-2-6-13-26/h1-8,10-15,23,27H,9,16-22,24H2,(H,33,36)/b30-23-
• InChIKey: IYNGBRPNQOKPDG-WMMMYUQOSA-N
• XLogP: 5.63
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	5.63
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 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide (CID 46372627) is 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide.

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

The canonical SMILES for 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21)NCCCN1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide?

The InChIKey is IYNGBRPNQOKPDG-WMMMYUQOSA-N. The full InChI is InChI=1S/C32H35N3O2S/c36-31(33-18-9-19-34-20-16-27(17-21-34)22-25-10-3-1-4-11-25)24-35-28-14-7-8-15-29(28)38-30(32(35)37)23-26-12-5-2-6-13-26/h1-8,10-15,23,27H,9,16-22,24H2,(H,33,36)/b30-23-.

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

2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide has a molecular weight of 525.72 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[3-(4-benzylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 46372627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).