3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C27H24F3N3O2S — CID 4138876

About 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 4138876) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 4138876
• Molecular Formula: C27H24F3N3O2S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.15
• IUPAC Name: 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: O=C(NCCc1ccccc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
• InChI: InChI=1S/C27H24F3N3O2S/c28-27(29,30)21-12-7-13-22(16-21)32-26-33(18-20-10-5-2-6-11-20)24(34)17-23(36-26)25(35)31-15-14-19-8-3-1-4-9-19/h1-13,16,23H,14-15,17-18H2,(H,31,35)/b32-26-
• InChIKey: XCXHGBJJPJGDFD-FSRJSHLRSA-N
• XLogP: 5.59
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 4138876) is 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(NCCc1ccccc1)C1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1.

What is the InChIKey of 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is XCXHGBJJPJGDFD-FSRJSHLRSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c28-27(29,30)21-12-7-13-22(16-21)32-26-33(18-20-10-5-2-6-11-20)24(34)17-23(36-26)25(35)31-15-14-19-8-3-1-4-9-19/h1-13,16,23H,14-15,17-18H2,(H,31,35)/b32-26-.

What are the key properties of 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4138876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).