N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

C27H26FN3O3S — CID 4255901

About N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4255901) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4255901
• Molecular Formula: C27H26FN3O3S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.17
• IUPAC Name: N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2CCCc2ccccc2)cc1
• InChI: InChI=1S/C27H26FN3O3S/c1-34-23-15-13-22(14-16-23)30-27-31(17-5-8-19-6-3-2-4-7-19)25(32)18-24(35-27)26(33)29-21-11-9-20(28)10-12-21/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H,29,33)/b30-27-
• InChIKey: LAWZJJRUGSWHRV-IKPAITLHSA-N
• XLogP: 5.43
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 4255901) is N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(=O)Nc3ccc(F)cc3)CC(=O)N2CCCc2ccccc2)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is LAWZJJRUGSWHRV-IKPAITLHSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-34-23-15-13-22(14-16-23)30-27-31(17-5-8-19-6-3-2-4-7-19)25(32)18-24(35-27)26(33)29-21-11-9-20(28)10-12-21/h2-4,6-7,9-16,24H,5,8,17-18H2,1H3,(H,29,33)/b30-27-.

What are the key properties of N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4255901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).