1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione

C28H33N5O3 — CID 59191835

IUPAC1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESCCCCN1CCN(C(c2ccccc2)c2nnc(C3NCCCC3c3ccccc3)o2)C(=O)C1=O
InChIInChI=1S/C28H33N5O3/c1-2-3-17-32-18-19-33(28(35)27(32)34)24(21-13-8-5-9-14-21)26-31-30-25(36-26)23-22(15-10-16-29-23)20-11-6-4-7-12-20/h4-9,11-14,22-24,29H,2-3,10,15-19H2,1H3
InChIKeyZIJPJIWUSIQYFM-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.84
Rot. Bonds8

About 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione

1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione (PubChem CID 59191835) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione
PubChem CID59191835
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESCCCCN1CCN(C(c2ccccc2)c2nnc(C3NCCCC3c3ccccc3)o2)C(=O)C1=O
InChIInChI=1S/C28H33N5O3/c1-2-3-17-32-18-19-33(28(35)27(32)34)24(21-13-8-5-9-14-21)26-31-30-25(36-26)23-22(15-10-16-29-23)20-11-6-4-7-12-20/h4-9,11-14,22-24,29H,2-3,10,15-19H2,1H3
InChIKeyZIJPJIWUSIQYFM-UHFFFAOYSA-N
XLogP3.84
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione (CID 59191835) is 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione is CCCCN1CCN(C(c2ccccc2)c2nnc(C3NCCCC3c3ccccc3)o2)C(=O)C1=O.
What is the InChIKey of 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is ZIJPJIWUSIQYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-2-3-17-32-18-19-33(28(35)27(32)34)24(21-13-8-5-9-14-21)26-31-30-25(36-26)23-22(15-10-16-29-23)20-11-6-4-7-12-20/h4-9,11-14,22-24,29H,2-3,10,15-19H2,1H3.
What are the key properties of 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione?
1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 487.60 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[phenyl-[5-(3-phenylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 59191835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).