N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide

C36H52N4O7S — CID 20821053

About N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide

N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide (PubChem CID 20821053) has the molecular formula C36H52N4O7S and a molecular weight of 684.90 g/mol. Its IUPAC name is N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
• PubChem CID: 20821053
• Molecular Formula: C36H52N4O7S
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.36
• IUPAC Name: N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2ccsn2)N2C(=O)OC(C)(C)C2=O)c1
• InChI: InChI=1S/C36H52N4O7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(41)37-26-21-22-29(46-4)28(25-26)38-33(43)31(32(42)27-23-24-48-39-27)40-34(44)36(2,3)47-35(40)45/h21-25,31H,5-20H2,1-4H3,(H,37,41)(H,38,43)
• InChIKey: RNLIKTDCGBWKIL-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The IUPAC name of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide (CID 20821053) is N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide.

What is the SMILES notation for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The canonical SMILES for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2ccsn2)N2C(=O)OC(C)(C)C2=O)c1.

What is the InChIKey of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

The InChIKey is RNLIKTDCGBWKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(41)37-26-21-22-29(46-4)28(25-26)38-33(43)31(32(42)27-23-24-48-39-27)40-34(44)36(2,3)47-35(40)45/h21-25,31H,5-20H2,1-4H3,(H,37,41)(H,38,43).

What are the key properties of N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide?

N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide has a molecular weight of 684.90 g/mol, XLogP of 8.30, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-(1,2-thiazol-3-yl)propanoyl]amino]-4-methoxyphenyl]octadecanamide is sourced from PubChem (CID 20821053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).