1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide

C30H34N2O4S — CID 19224923

About 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19224923) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19224923
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2sccc2C)c(C)c1
• InChI: InChI=1S/C30H34N2O4S/c1-16-7-9-21(19(4)13-16)31-28(34)24-23(33)15-30(6,36)26(25(24)27-18(3)11-12-37-27)29(35)32-22-10-8-17(2)14-20(22)5/h7-14,24-26,36H,15H2,1-6H3,(H,31,34)(H,32,35)
• InChIKey: YYAPCYZFMRTNRM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide (CID 19224923) is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2sccc2C)c(C)c1.

What is the InChIKey of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is YYAPCYZFMRTNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-16-7-9-21(19(4)13-16)31-28(34)24-23(33)15-30(6,36)26(25(24)27-18(3)11-12-37-27)29(35)32-22-10-8-17(2)14-20(22)5/h7-14,24-26,36H,15H2,1-6H3,(H,31,34)(H,32,35).

What are the key properties of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide?

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 518.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).