1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

C27H41N5O4S — CID 77171927

About 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 77171927) has the molecular formula C27H41N5O4S and a molecular weight of 531.72 g/mol. Its IUPAC name is 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 77171927
• Molecular Formula: C27H41N5O4S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.29
• IUPAC Name: 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CC(C)CC(C)C1)NC2=O
• InChI: InChI=1S/C27H41N5O4S/c1-17-12-18(2)14-21(13-17)24-29-25(33)27(30-24)7-9-32(10-8-27)37(35,36)11-6-23-19(3)15-22(16-20(23)4)31(5)26(28)34/h15-18,21H,6-14H2,1-5H3,(H2,28,34)(H,29,30,33)
• InChIKey: LXRLYDVXPXVLNJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The IUPAC name of 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (CID 77171927) is 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea.

What is the SMILES notation for 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The canonical SMILES for 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CC(C)CC(C)C1)NC2=O.

What is the InChIKey of 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

The InChIKey is LXRLYDVXPXVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4S/c1-17-12-18(2)14-21(13-17)24-29-25(33)27(30-24)7-9-32(10-8-27)37(35,36)11-6-23-19(3)15-22(16-20(23)4)31(5)26(28)34/h15-18,21H,6-14H2,1-5H3,(H2,28,34)(H,29,30,33).

What are the key properties of 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea?

1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 531.72 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(3,5-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 77171927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).