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

C26H39N5O4S — CID 66817788

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

1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 66817788) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• PubChem CID: 66817788
• Molecular Formula: C26H39N5O4S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C26H39N5O4S/c1-17-5-7-20(8-6-17)23-28-24(32)26(29-23)10-12-31(13-11-26)36(34,35)14-9-22-18(2)15-21(16-19(22)3)30(4)25(27)33/h15-17,20H,5-14H2,1-4H3,(H2,27,33)(H,28,29,32)
• InChIKey: PNTBFOBXKXSPLI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 66817788) is 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

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

The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

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

The InChIKey is PNTBFOBXKXSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-17-5-7-20(8-6-17)23-28-24(32)26(29-23)10-12-31(13-11-26)36(34,35)14-9-22-18(2)15-21(16-19(22)3)30(4)25(27)33/h15-17,20H,5-14H2,1-4H3,(H2,27,33)(H,28,29,32).

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

1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 517.70 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 66817788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).