4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one

C21H30N4O2 — CID 55764637

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCCCCC2c2ccncc2)n1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)20-23-18(27-24-20)9-7-10-19(26)25-15-6-4-5-8-17(25)16-11-13-22-14-12-16/h11-14,17H,4-10,15H2,1-3H3
InChIKeyLCDPCRNGSGOVTM-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.23
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one (PubChem CID 55764637) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
PubChem CID55764637
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCCCCC2c2ccncc2)n1
InChIInChI=1S/C21H30N4O2/c1-21(2,3)20-23-18(27-24-20)9-7-10-19(26)25-15-6-4-5-8-17(25)16-11-13-22-14-12-16/h11-14,17H,4-10,15H2,1-3H3
InChIKeyLCDPCRNGSGOVTM-UHFFFAOYSA-N
XLogP4.23
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 38483127
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)butan-1-one
CID 55668750
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
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 94616712
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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 51647210
4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]butan-1-one
CID 126442115
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]butan-1-one
CID 97010128
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
4-tert-butylsulfanyl-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]butan-1-one
CID 97241360
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one (CID 55764637) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCCCCC2c2ccncc2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
The InChIKey is LCDPCRNGSGOVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,3)20-23-18(27-24-20)9-7-10-19(26)25-15-6-4-5-8-17(25)16-11-13-22-14-12-16/h11-14,17H,4-10,15H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one has a molecular weight of 370.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-4-ylazepan-1-yl)butan-1-one is sourced from PubChem (CID 55764637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).