N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C28H25N3O5S — CID 126391876

About N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126391876) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126391876
• Molecular Formula: C28H25N3O5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.15
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C28H25N3O5S/c1-17-7-8-20(13-18(17)2)29-25(32)16-36-23-6-4-5-19(14-23)15-24-26(33)30-28(37)31(27(24)34)21-9-11-22(35-3)12-10-21/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,37)/b24-15+
• InChIKey: PXCZDGJZOSEQSI-BUVRLJJBSA-N
• XLogP: 4.16
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126391876) is N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(N2C(=O)/C(=C/c3cccc(OCC(=O)Nc4ccc(C)c(C)c4)c3)C(=O)NC2=S)cc1.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is PXCZDGJZOSEQSI-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-17-7-8-20(13-18(17)2)29-25(32)16-36-23-6-4-5-19(14-23)15-24-26(33)30-28(37)31(27(24)34)21-9-11-22(35-3)12-10-21/h4-15H,16H2,1-3H3,(H,29,32)(H,30,33,37)/b24-15+.

What are the key properties of N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?

N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 515.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[3-[(E)-[1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).