1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione

C28H39N5O5S — CID 66816764

About 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione

1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 66816764) has the molecular formula C28H39N5O5S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 66816764
• Molecular Formula: C28H39N5O5S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.27
• IUPAC Name: 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione
• SMILES: CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5C)cc4C)CC3)C(=O)N2)CC1
• InChI: InChI=1S/C28H39N5O5S/c1-4-20-5-7-22(8-6-20)24-29-26(35)28(31-24)12-14-32(15-13-28)39(37,38)16-11-21-9-10-23(17-18(21)2)33-19(3)25(34)30-27(33)36/h9-10,17,19-20,22H,4-8,11-16H2,1-3H3,(H,29,31,35)(H,30,34,36)
• InChIKey: APITZIIDIUOFEQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
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 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione (CID 66816764) is 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione is CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5C)cc4C)CC3)C(=O)N2)CC1.

What is the InChIKey of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is APITZIIDIUOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5S/c1-4-20-5-7-22(8-6-20)24-29-26(35)28(31-24)12-14-32(15-13-28)39(37,38)16-11-21-9-10-23(17-18(21)2)33-19(3)25(34)30-27(33)36/h9-10,17,19-20,22H,4-8,11-16H2,1-3H3,(H,29,31,35)(H,30,34,36).

What are the key properties of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione?

1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 557.72 g/mol, XLogP of 2.89, 7 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-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 66816764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).