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

C26H33N3O4S — CID 4578096

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

3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4578096) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4578096
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C26H33N3O4S/c1-4-5-6-7-8-17-29-24(30)18-23(25(31)27-19-9-13-21(32-2)14-10-19)34-26(29)28-20-11-15-22(33-3)16-12-20/h9-16,23H,4-8,17-18H2,1-3H3,(H,27,31)/b28-26-
• InChIKey: UPFSDOUKGAYDQO-SGEDCAFJSA-N
• XLogP: 5.63
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4578096) is 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is UPFSDOUKGAYDQO-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-4-5-6-7-8-17-29-24(30)18-23(25(31)27-19-9-13-21(32-2)14-10-19)34-26(29)28-20-11-15-22(33-3)16-12-20/h9-16,23H,4-8,17-18H2,1-3H3,(H,27,31)/b28-26-.

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

3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-heptyl-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4578096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).