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

C26H39N5O4S — CID 66816391

IUPAC[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea
SMILESCc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H39N5O4S/c1-17-4-6-21(7-5-17)23-29-24(32)26(30-23)9-11-31(12-10-26)36(34,35)13-8-22-18(2)14-20(15-19(22)3)16-28-25(27)33/h14-15,17,21H,4-13,16H2,1-3H3,(H3,27,28,33)(H,29,30,32)
InChIKeyCSSUBGWWYXCATF-UHFFFAOYSA-N
MW517.70 g/mol
LogP2.53
Rot. Bonds7

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

[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea (PubChem CID 66816391) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea
PubChem CID66816391
Molecular FormulaC26H39N5O4S
Molecular Weight517.70 g/mol
Exact Mass517.27
IUPAC Name[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea
SMILESCc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C26H39N5O4S/c1-17-4-6-21(7-5-17)23-29-24(32)26(30-23)9-11-31(12-10-26)36(34,35)13-8-22-18(2)14-20(15-19(22)3)16-28-25(27)33/h14-15,17,21H,4-13,16H2,1-3H3,(H3,27,28,33)(H,29,30,32)
InChIKeyCSSUBGWWYXCATF-UHFFFAOYSA-N
XLogP2.53
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea?
The IUPAC name of [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea (CID 66816391) is [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea.
What is the SMILES notation for [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea?
The canonical SMILES for [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea is Cc1cc(CNC(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea?
The InChIKey is CSSUBGWWYXCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-17-4-6-21(7-5-17)23-29-24(32)26(30-23)9-11-31(12-10-26)36(34,35)13-8-22-18(2)14-20(15-19(22)3)16-28-25(27)33/h14-15,17,21H,4-13,16H2,1-3H3,(H3,27,28,33)(H,29,30,32).
What are the key properties of [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea?
[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea has a molecular weight of 517.70 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]methylurea is sourced from PubChem (CID 66816391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).