N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C27H28N4O3S — CID 112767923

About N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 112767923) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 112767923
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: Cc1ccc(-c2csc(N(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c3cc(C)ccc3C)n2)cc1
• InChI: InChI=1S/C27H28N4O3S/c1-17-7-10-20(11-8-17)21-16-35-26(28-21)31(22-14-18(2)6-9-19(22)3)23(32)15-30-24(33)27(29-25(30)34)12-4-5-13-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,29,34)
• InChIKey: NAOYJUNQEBODFB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 112767923) is N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(N(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c3cc(C)ccc3C)n2)cc1.

What is the InChIKey of N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is NAOYJUNQEBODFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17-7-10-20(11-8-17)21-16-35-26(28-21)31(22-14-18(2)6-9-19(22)3)23(32)15-30-24(33)27(29-25(30)34)12-4-5-13-27/h6-11,14,16H,4-5,12-13,15H2,1-3H3,(H,29,34).

What are the key properties of N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?

N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112767923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).