N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

C37H37FN4O2S — CID 46373988

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (PubChem CID 46373988) has the molecular formula C37H37FN4O2S and a molecular weight of 620.79 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• PubChem CID: 46373988
• Molecular Formula: C37H37FN4O2S
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.26
• IUPAC Name: N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)cc3)Sc3ccccc32)c1
• InChI: InChI=1S/C37H37FN4O2S/c1-27-8-6-9-29(24-27)26-42-33-12-4-5-13-34(33)45-35(37(42)44)25-28-14-16-30(17-15-28)36(43)39-18-7-19-40-20-22-41(23-21-40)32-11-3-2-10-31(32)38/h2-6,8-17,24-25H,7,18-23,26H2,1H3,(H,39,43)/b35-25+
• InChIKey: GTJFLBZANNACIW-KVQDIILNSA-N
• XLogP: 6.76
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	6.76
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 N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide (CID 46373988) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)NCCCN4CCN(c5ccccc5F)CC4)cc3)Sc3ccccc32)c1.

What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

The InChIKey is GTJFLBZANNACIW-KVQDIILNSA-N. The full InChI is InChI=1S/C37H37FN4O2S/c1-27-8-6-9-29(24-27)26-42-33-12-4-5-13-34(33)45-35(37(42)44)25-28-14-16-30(17-15-28)36(43)39-18-7-19-40-20-22-41(23-21-40)32-11-3-2-10-31(32)38/h2-6,8-17,24-25H,7,18-23,26H2,1H3,(H,39,43)/b35-25+.

What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide?

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide has a molecular weight of 620.79 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 46373988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).