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

C27H41N5O4S — CID 66817553

IUPAC1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C27H41N5O4S/c1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33)
InChIKeyNVVODIMTCYSOKK-UHFFFAOYSA-N
MW531.72 g/mol
LogP3.27
Rot. Bonds7

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

1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66817553) has the molecular formula C27H41N5O4S and a molecular weight of 531.72 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]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
PubChem CID66817553
Molecular FormulaC27H41N5O4S
Molecular Weight531.72 g/mol
Exact Mass531.29
IUPAC Name1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea
SMILESCCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C27H41N5O4S/c1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33)
InChIKeyNVVODIMTCYSOKK-UHFFFAOYSA-N
XLogP3.27
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea 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]-3,5-dimethylphenyl]-1-methylurea?
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]-3,5-dimethylphenyl]-1-methylurea (CID 66817553) is 1-[4-[2-[[2-(4-ethylcyclohexyl)-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-(4-ethylcyclohexyl)-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-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-1-methylurea is CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4c(C)cc(N(C)C(N)=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]-3,5-dimethylphenyl]-1-methylurea?
The InChIKey is NVVODIMTCYSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4S/c1-5-20-6-8-21(9-7-20)24-29-25(33)27(30-24)11-13-32(14-12-27)37(35,36)15-10-23-18(2)16-22(17-19(23)3)31(4)26(28)34/h16-17,20-21H,5-15H2,1-4H3,(H2,28,34)(H,29,30,33).
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]-3,5-dimethylphenyl]-1-methylurea?
1-[4-[2-[[2-(4-ethylcyclohexyl)-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 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 66817553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).