4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C20H28N2O4S — CID 155881390

IUPAC4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)N(Cc1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C20H28N2O4S/c1-16(2)8-9-18(23)21-12-10-20(11-13-21)22(19(24)15-27(20,25)26)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyLEHDKSGIASRDTJ-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.20
Rot. Bonds5

About 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 155881390) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID155881390
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)CCC(=O)N1CCC2(CC1)N(Cc1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C20H28N2O4S/c1-16(2)8-9-18(23)21-12-10-20(11-13-21)22(19(24)15-27(20,25)26)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
InChIKeyLEHDKSGIASRDTJ-UHFFFAOYSA-N
XLogP2.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-8-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 155881246
4-benzyl-8-(1,3-oxazole-4-carbonyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 155881107
8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923826
(3R,4S)-4-benzyl-3-hydroxy-1-(4-methylpentanoyl)piperidine-4-carboxylic acid
CID 135111794
8-(2-chloropropanoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072768
8-hex-5-ynoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072819
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
1-[4-(1-benzylindole-2-carbonyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55923290
1-benzyl-2-oxo-N-propan-2-yl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 97493909
8-(3-azidopropanoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072777
2-benzyl-9-[3-(dimethylamino)-2-methylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72937334
1-benzyl-8-(2-ethoxyacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165418293

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 155881390) is 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is CC(C)CCC(=O)N1CCC2(CC1)N(Cc1ccccc1)C(=O)CS2(=O)=O.
What is the InChIKey of 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is LEHDKSGIASRDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-16(2)8-9-18(23)21-12-10-20(11-13-21)22(19(24)15-27(20,25)26)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3.
What are the key properties of 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 392.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(4-methylpentanoyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 155881390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).