4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one

C22H31N3O3 — CID 55670430

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCC(C(O)c3ccccc3)CC2)n1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)21-23-18(28-24-21)10-7-11-19(26)25-14-12-17(13-15-25)20(27)16-8-5-4-6-9-16/h4-6,8-9,17,20,27H,7,10-15H2,1-3H3
InChIKeyTZITVOBKMZVCJP-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.66
Rot. Bonds6

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 55670430) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
PubChem CID55670430
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)c1noc(CCCC(=O)N2CCC(C(O)c3ccccc3)CC2)n1
InChIInChI=1S/C22H31N3O3/c1-22(2,3)21-23-18(28-24-21)10-7-11-19(26)25-14-12-17(13-15-25)20(27)16-8-5-4-6-9-16/h4-6,8-9,17,20,27H,7,10-15H2,1-3H3
InChIKeyTZITVOBKMZVCJP-UHFFFAOYSA-N
XLogP3.66
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55690694
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110891683
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 146125776
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CID 46511092
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 120747962
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-1-one
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3-hydroxy-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 142479909
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4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 119492880
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butan-1-one
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CID 55668049
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one (CID 55670430) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one is CC(C)(C)c1noc(CCCC(=O)N2CCC(C(O)c3ccccc3)CC2)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is TZITVOBKMZVCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-22(2,3)21-23-18(28-24-21)10-7-11-19(26)25-14-12-17(13-15-25)20(27)16-8-5-4-6-9-16/h4-6,8-9,17,20,27H,7,10-15H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 385.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 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-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 55670430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).