5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one

C18H29N3O4 — CID 167771242

IUPAC5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one
SMILESCC(C)CN1CC(c2noc(CC3COC(C)(C)CO3)n2)CCC1=O
InChIInChI=1S/C18H29N3O4/c1-12(2)8-21-9-13(5-6-16(21)22)17-19-15(25-20-17)7-14-10-24-18(3,4)11-23-14/h12-14H,5-11H2,1-4H3
InChIKeyVULNLGHDXWZTCG-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.17
Rot. Bonds5

About 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one

5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one (PubChem CID 167771242) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one.

Molecular Properties

Compound Name5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one
PubChem CID167771242
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one
SMILESCC(C)CN1CC(c2noc(CC3COC(C)(C)CO3)n2)CCC1=O
InChIInChI=1S/C18H29N3O4/c1-12(2)8-21-9-13(5-6-16(21)22)17-19-15(25-20-17)7-14-10-24-18(3,4)11-23-14/h12-14H,5-11H2,1-4H3
InChIKeyVULNLGHDXWZTCG-UHFFFAOYSA-N
XLogP2.17
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one with MolForge

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Related Compounds

3-methoxy-1-[[3-[1-(2-methylpropyl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
CID 167897260
1-methoxy-3-[3-[1-(2-methylpropyl)-6-oxopiperidin-3-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile
CID 167984827
1-(cyclopentylmethyl)-5-[5-[2-(1-methylcyclopropyl)ethyl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
CID 136569617
5-tert-butyl-1-(2-methylpropyl)piperidin-2-one
CID 139951314
1-[[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 97443276
1-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
CID 28872437
2-[[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66435398
2-[3-(1-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115080195
2-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 107924454
1-[(2R)-butan-2-yl]-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-diazinane-2,4-dione
CID 94171437
2-(2-methylpropyl)-6-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-4,5-dihydropyridazin-3-one
CID 75523993
5-(oxan-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 119163349

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one?
The IUPAC name of 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one (CID 167771242) is 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one.
What is the SMILES notation for 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one?
The canonical SMILES for 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one is CC(C)CN1CC(c2noc(CC3COC(C)(C)CO3)n2)CCC1=O.
What is the InChIKey of 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one?
The InChIKey is VULNLGHDXWZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-12(2)8-21-9-13(5-6-16(21)22)17-19-15(25-20-17)7-14-10-24-18(3,4)11-23-14/h12-14H,5-11H2,1-4H3.
What are the key properties of 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one?
5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one has a molecular weight of 351.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5,5-dimethyl-1,4-dioxan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-1-(2-methylpropyl)piperidin-2-one is sourced from PubChem (CID 167771242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).