N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

C28H28N4O3S — CID 126251333

About N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide

N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (PubChem CID 126251333) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• PubChem CID: 126251333
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C3=O)c2C)cc1
• InChI: InChI=1S/C28H28N4O3S/c1-16(2)20-6-10-24(11-7-20)32-27(35)25(26(34)30-28(32)36)15-21-14-17(3)31(18(21)4)23-12-8-22(9-13-23)29-19(5)33/h6-16H,1-5H3,(H,29,33)(H,30,34,36)/b25-15+
• InChIKey: OCUPGLGSCYHJCW-MFKUBSTISA-N
• XLogP: 5.01
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide (CID 126251333) is N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(C)C)cc4)C3=O)c2C)cc1.

What is the InChIKey of N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

The InChIKey is OCUPGLGSCYHJCW-MFKUBSTISA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-16(2)20-6-10-24(11-7-20)32-27(35)25(26(34)30-28(32)36)15-21-14-17(3)31(18(21)4)23-12-8-22(9-13-23)29-19(5)33/h6-16H,1-5H3,(H,29,33)(H,30,34,36)/b25-15+.

What are the key properties of N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide?

N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 126251333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).