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

C27H37N5O5S — CID 66817713

IUPAC1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5CC(=O)NC5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C27H37N5O5S/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/h8-9,16,19,21H,3-7,10-15,17H2,1-2H3,(H,28,33,35)(H,29,30,34)
InChIKeyVTTGBKBGRKLXGA-UHFFFAOYSA-N
MW543.69 g/mol
LogP2.50
Rot. Bonds7

About 1-[4-[2-[[2-(4-ethylcyclohexyl)-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-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione (PubChem CID 66817713) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 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]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
PubChem CID66817713
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5CC(=O)NC5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C27H37N5O5S/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/h8-9,16,19,21H,3-7,10-15,17H2,1-2H3,(H,28,33,35)(H,29,30,34)
InChIKeyVTTGBKBGRKLXGA-UHFFFAOYSA-N
XLogP2.50
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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]imidazolidine-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]imidazolidine-2,4-dione (CID 66817713) is 1-[4-[2-[[2-(4-ethylcyclohexyl)-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-ethylcyclohexyl)-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-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione is CCC1CCC(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-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]imidazolidine-2,4-dione?
The InChIKey is VTTGBKBGRKLXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/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/h8-9,16,19,21H,3-7,10-15,17H2,1-2H3,(H,28,33,35)(H,29,30,34).
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]imidazolidine-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]imidazolidine-2,4-dione has a molecular weight of 543.69 g/mol, XLogP of 2.50, 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]imidazolidine-2,4-dione is sourced from PubChem (CID 66817713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).