3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one

C27H34N4O2 — CID 45211722

IUPAC3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCCC1CCc1ccccn1
InChIInChI=1S/C27H34N4O2/c32-27(31-21-9-7-14-24(31)17-16-23-13-6-8-20-28-23)19-18-26-30-29-25(33-26)15-5-4-12-22-10-2-1-3-11-22/h1-3,6,8,10-11,13,20,24H,4-5,7,9,12,14-19,21H2
InChIKeyYNVTUWZOMPRCEM-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.98
Rot. Bonds11

About 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one

3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 45211722) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID45211722
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCCC1CCc1ccccn1
InChIInChI=1S/C27H34N4O2/c32-27(31-21-9-7-14-24(31)17-16-23-13-6-8-20-28-23)19-18-26-30-29-25(33-26)15-5-4-12-22-10-2-1-3-11-22/h1-3,6,8,10-11,13,20,24H,4-5,7,9,12,14-19,21H2
InChIKeyYNVTUWZOMPRCEM-UHFFFAOYSA-N
XLogP4.98
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
1-[(2R)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42197638
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
2-(2-phenylimidazol-1-yl)-1-[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethanone
CID 97121325
1-[2-oxo-2-[(2R)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 99929974
3-(4-chloropyrazol-1-yl)-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one
CID 118773858
3-amino-N-[[1-(3-pyridin-2-ylpropanoyl)piperidin-2-yl]methyl]propanamide
CID 120578303
1-[(2R)-2-ethylpiperidin-1-yl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propan-1-one
CID 42461294
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 63395803
4-(2-phenylethoxy)-1-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 95761632

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one (CID 45211722) is 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one is O=C(CCc1nnc(CCCCc2ccccc2)o1)N1CCCCC1CCc1ccccn1.
What is the InChIKey of 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YNVTUWZOMPRCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c32-27(31-21-9-7-14-24(31)17-16-23-13-6-8-20-28-23)19-18-26-30-29-25(33-26)15-5-4-12-22-10-2-1-3-11-22/h1-3,6,8,10-11,13,20,24H,4-5,7,9,12,14-19,21H2.
What are the key properties of 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one?
3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 446.60 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-1-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45211722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).