1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

C27H41N5O5S2 — CID 66817822

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 66817822) has the molecular formula C27H41N5O5S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• PubChem CID: 66817822
• Molecular Formula: C27H41N5O5S2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.25
• IUPAC Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
• SMILES: CCCS(=O)CCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1
• InChI: InChI=1S/C27H41N5O5S2/c1-5-15-38(35)16-8-6-7-9-24-29-25(33)27(30-24)11-13-32(14-12-27)39(36,37)17-10-23-20(2)18-22(19-21(23)3)31(4)26(28)34/h10,17-19H,5-9,11-16H2,1-4H3,(H2,28,34)(H,29,30,33)/b17-10+
• InChIKey: IQBJDIMFXLWTKE-LICLKQGHSA-N
• XLogP: 3.20
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 66817822) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

What is the SMILES notation for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is CCCS(=O)CCCCCC1=NC2(CCN(S(=O)(=O)/C=C/c3c(C)cc(N(C)C(N)=O)cc3C)CC2)C(=O)N1.

What is the InChIKey of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

The InChIKey is IQBJDIMFXLWTKE-LICLKQGHSA-N. The full InChI is InChI=1S/C27H41N5O5S2/c1-5-15-38(35)16-8-6-7-9-24-29-25(33)27(30-24)11-13-32(14-12-27)39(36,37)17-10-23-20(2)18-22(19-21(23)3)31(4)26(28)34/h10,17-19H,5-9,11-16H2,1-4H3,(H2,28,34)(H,29,30,33)/b17-10+.

What are the key properties of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 579.79 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-(5-propylsulfinylpentyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 66817822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).