3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H23N5O4 — CID 46978257

About 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 46978257) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 46978257
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: Cc1cccc(-c2noc(CCC(=O)N3CCC4(CC3)NC(=O)N(C)C4=O)n2)c1
• InChI: InChI=1S/C20H23N5O4/c1-13-4-3-5-14(12-13)17-21-15(29-23-17)6-7-16(26)25-10-8-20(9-11-25)18(27)24(2)19(28)22-20/h3-5,12H,6-11H2,1-2H3,(H,22,28)
• InChIKey: SUZIHZNXIVIEBO-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 46978257) is 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1cccc(-c2noc(CCC(=O)N3CCC4(CC3)NC(=O)N(C)C4=O)n2)c1.

What is the InChIKey of 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is SUZIHZNXIVIEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-13-4-3-5-14(12-13)17-21-15(29-23-17)6-7-16(26)25-10-8-20(9-11-25)18(27)24(2)19(28)22-20/h3-5,12H,6-11H2,1-2H3,(H,22,28).

What are the key properties of 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 397.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 46978257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).