(6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C26H31N3O5S — CID 41065722

About (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 41065722) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 41065722
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N\c3ccc4c(c3)OCO4)S2)cc1
• InChI: InChI=1S/C26H31N3O5S/c1-3-5-6-7-14-32-20-11-8-18(9-12-20)27-25(31)23-16-24(30)29(4-2)26(35-23)28-19-10-13-21-22(15-19)34-17-33-21/h8-13,15,23H,3-7,14,16-17H2,1-2H3,(H,27,31)/b28-26+/t23-/m0/s1
• InChIKey: QUWLXSBJMJFZJB-GYRUEZOASA-N
• XLogP: 5.35
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 41065722) is (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N\c3ccc4c(c3)OCO4)S2)cc1.

What is the InChIKey of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is QUWLXSBJMJFZJB-GYRUEZOASA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-3-5-6-7-14-32-20-11-8-18(9-12-20)27-25(31)23-16-24(30)29(4-2)26(35-23)28-19-10-13-21-22(15-19)34-17-33-21/h8-13,15,23H,3-7,14,16-17H2,1-2H3,(H,27,31)/b28-26+/t23-/m0/s1.

What are the key properties of (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

(6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 41065722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).