1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one

C23H26N4O2 — CID 92574520

IUPAC1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c28-22(27-14-6-9-19(17-27)15-18-7-2-1-3-8-18)12-4-11-21-25-23(26-29-21)20-10-5-13-24-16-20/h1-3,5,7-8,10,13,16,19H,4,6,9,11-12,14-15,17H2/t19-/m0/s1
InChIKeyZXXOPNIIMPHHRU-IBGZPJMESA-N
MW390.49 g/mol
LogP3.94
Rot. Bonds7

About 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one

1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one (PubChem CID 92574520) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
PubChem CID92574520
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C23H26N4O2/c28-22(27-14-6-9-19(17-27)15-18-7-2-1-3-8-18)12-4-11-21-25-23(26-29-21)20-10-5-13-24-16-20/h1-3,5,7-8,10,13,16,19H,4,6,9,11-12,14-15,17H2/t19-/m0/s1
InChIKeyZXXOPNIIMPHHRU-IBGZPJMESA-N
XLogP3.94
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(diethylamino)pyrrolidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 118781507
4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
CID 90647780
(3S)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoyl]piperidine-3-carboxamide
CID 94176966
3-pyridin-3-yl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 91768791
(9aR)-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125170224
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126425604
1-(4-phenylmethoxypiperidin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623292
4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]butan-1-one
CID 126442115
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55622804
1-[3-(hydroxymethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110886801
1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 126442291
2-hydroxy-1-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 95841872

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The IUPAC name of 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one (CID 92574520) is 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one is O=C(CCCc1nc(-c2cccnc2)no1)N1CCC[C@@H](Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
The InChIKey is ZXXOPNIIMPHHRU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O2/c28-22(27-14-6-9-19(17-27)15-18-7-2-1-3-8-18)12-4-11-21-25-23(26-29-21)20-10-5-13-24-16-20/h1-3,5,7-8,10,13,16,19H,4,6,9,11-12,14-15,17H2/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one?
1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one has a molecular weight of 390.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one is sourced from PubChem (CID 92574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).