2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C29H31N3O4S — CID 5083392

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

2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 5083392) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 5083392
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• SMILES: CCCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC)cc3)S2)cc1
• InChI: InChI=1S/C29H31N3O4S/c1-3-19-36-25-15-11-22(12-16-25)30-28(34)26-20-27(33)32(18-17-21-7-5-4-6-8-21)29(37-26)31-23-9-13-24(35-2)14-10-23/h4-16,26H,3,17-20H2,1-2H3,(H,30,34)/b31-29-
• InChIKey: OFMAHDFFHOLFQJ-YCNYHXFESA-N
• XLogP: 5.69
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 5083392) is 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)/C(=N/c3ccc(OC)cc3)S2)cc1.

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

The InChIKey is OFMAHDFFHOLFQJ-YCNYHXFESA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-3-19-36-25-15-11-22(12-16-25)30-28(34)26-20-27(33)32(18-17-21-7-5-4-6-8-21)29(37-26)31-23-9-13-24(35-2)14-10-23/h4-16,26H,3,17-20H2,1-2H3,(H,30,34)/b31-29-.

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

2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5083392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).