3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

C18H24N4O2 — CID 38483127

IUPAC3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)c1noc(CCC(=O)N2CCC[C@H]2c2ccncc2)n1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)17-20-15(24-21-17)6-7-16(23)22-12-4-5-14(22)13-8-10-19-11-9-13/h8-11,14H,4-7,12H2,1-3H3/t14-/m0/s1
InChIKeyHYPIMTZBZJXPCY-AWEZNQCLSA-N
MW328.42 g/mol
LogP3.06
Rot. Bonds4

About 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 38483127) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID38483127
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)c1noc(CCC(=O)N2CCC[C@H]2c2ccncc2)n1
InChIInChI=1S/C18H24N4O2/c1-18(2,3)17-20-15(24-21-17)6-7-16(23)22-12-4-5-14(22)13-8-10-19-11-9-13/h8-11,14H,4-7,12H2,1-3H3/t14-/m0/s1
InChIKeyHYPIMTZBZJXPCY-AWEZNQCLSA-N
XLogP3.06
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
CID 55764637
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 94616712
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
4-oxo-4-(2-pyridin-4-ylpyrrolidin-1-yl)butanoic acid
CID 43578440
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 119634070
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]butan-1-one
CID 56779253
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120735949

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (CID 38483127) is 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is CC(C)(C)c1noc(CCC(=O)N2CCC[C@H]2c2ccncc2)n1.
What is the InChIKey of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is HYPIMTZBZJXPCY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)17-20-15(24-21-17)6-7-16(23)22-12-4-5-14(22)13-8-10-19-11-9-13/h8-11,14H,4-7,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 38483127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).