2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H34N4O3S — CID 158520421

IUPAC2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCC2)NC3=O)c(C)c1
InChIInChI=1S/C23H34N4O3S/c1-16-14-19(24-3)15-17(2)20(16)8-13-31(29,30)27-11-9-23(10-12-27)22(28)25-21(26-23)18-6-4-5-7-18/h14-15,18,24H,4-13H2,1-3H3,(H,25,26,28)
InChIKeyVLSDNLVEHRRTGU-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.77
Rot. Bonds6

About 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 158520421) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID158520421
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCC2)NC3=O)c(C)c1
InChIInChI=1S/C23H34N4O3S/c1-16-14-19(24-3)15-17(2)20(16)8-13-31(29,30)27-11-9-23(10-12-27)22(28)25-21(26-23)18-6-4-5-7-18/h14-15,18,24H,4-13H2,1-3H3,(H,25,26,28)
InChIKeyVLSDNLVEHRRTGU-UHFFFAOYSA-N
XLogP2.77
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(difluoromethylidene)cyclohexyl]-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70934085
[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
2-cyclohexyl-8-[2-[5-(2-hydroxyethylamino)-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818132
1-[3,5-dimethyl-4-[2-[[4-oxo-2-(4-propan-2-ylidenecyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 66818295
1-[3,5-dimethyl-4-[2-[[2-(3-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 66818341
1-[3,5-dimethyl-4-[2-[[2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 66817876
8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-2-hex-5-enyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66818016
8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159401710
N-[4-[2-[[2-(4,4-dimethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]acetamide
CID 66818189
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
8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816791
6,8-dimethyl-7-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-4H-isoquinoline-1,3-dione
CID 157377648

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 158520421) is 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCC2)NC3=O)c(C)c1.
What is the InChIKey of 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is VLSDNLVEHRRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-16-14-19(24-3)15-17(2)20(16)8-13-31(29,30)27-11-9-23(10-12-27)22(28)25-21(26-23)18-6-4-5-7-18/h14-15,18,24H,4-13H2,1-3H3,(H,25,26,28).
What are the key properties of 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 446.62 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-8-[2-[2,6-dimethyl-4-(methylamino)phenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 158520421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).