1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione

C27H35N5O5S — CID 144975537

About 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione

1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione (PubChem CID 144975537) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
• PubChem CID: 144975537
• Molecular Formula: C27H35N5O5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
• SMILES: CC=C1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5CC(=O)NC5=O)cc4C)CC3)C(=O)N2)CC1
• InChI: InChI=1S/C27H35N5O5S/c1-3-19-4-6-21(7-5-19)24-29-25(34)27(30-24)11-13-31(14-12-27)38(36,37)15-10-20-8-9-22(16-18(20)2)32-17-23(33)28-26(32)35/h3,8-9,16,21H,4-7,10-15,17H2,1-2H3,(H,28,33,35)(H,29,30,34)/b19-3-
• InChIKey: UCVZPIKGLVSKIA-OQOIWIOPSA-N
• XLogP: 2.42
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione (CID 144975537) is 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione is CC=C1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5CC(=O)NC5=O)cc4C)CC3)C(=O)N2)CC1.

What is the InChIKey of 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione?

The InChIKey is UCVZPIKGLVSKIA-OQOIWIOPSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-3-19-4-6-21(7-5-19)24-29-25(34)27(30-24)11-13-31(14-12-27)38(36,37)15-10-20-8-9-22(16-18(20)2)32-17-23(33)28-26(32)35/h3,8-9,16,21H,4-7,10-15,17H2,1-2H3,(H,28,33,35)(H,29,30,34)/b19-3-.

What are the key properties of 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione?

1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione has a molecular weight of 541.67 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(4-ethylidenecyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 144975537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).