9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one

C22H28N4O3 — CID 162633044

IUPAC9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one
SMILESCc1ccc(-c2noc(CCCC(=O)N3CCCC34CCCN(C)C4=O)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)20-23-18(29-24-20)6-3-7-19(27)26-15-5-13-22(26)12-4-14-25(2)21(22)28/h8-11H,3-7,12-15H2,1-2H3
InChIKeyXZCIFECJPIZRSJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.98
Rot. Bonds5

About 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one

9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one (PubChem CID 162633044) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one
PubChem CID162633044
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one
SMILESCc1ccc(-c2noc(CCCC(=O)N3CCCC34CCCN(C)C4=O)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)20-23-18(29-24-20)6-3-7-19(27)26-15-5-13-22(26)12-4-14-25(2)21(22)28/h8-11H,3-7,12-15H2,1-2H3
InChIKeyXZCIFECJPIZRSJ-UHFFFAOYSA-N
XLogP2.98
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-7-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97130751
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
3-[4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 16619212
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248
9-methyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162628944
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 2013100
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one (CID 162633044) is 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one is Cc1ccc(-c2noc(CCCC(=O)N3CCCC34CCCN(C)C4=O)n2)cc1.
What is the InChIKey of 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is XZCIFECJPIZRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-8-10-17(11-9-16)20-23-18(29-24-20)6-3-7-19(27)26-15-5-13-22(26)12-4-14-25(2)21(22)28/h8-11H,3-7,12-15H2,1-2H3.
What are the key properties of 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one?
9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 396.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 162633044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).