5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

C26H31N3O3 — CID 162672913

IUPAC5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCN1CCC(c2cccc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)c2)CC1
InChIInChI=1S/C26H31N3O3/c1-28-16-13-21(14-17-28)22-11-7-12-23(18-22)24-19-29(26(31)32-24)25(30)27-15-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11-12,18-19,21H,5-6,10,13-17H2,1H3,(H,27,30)
InChIKeyZUPISHHLJWLVNG-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.50
Rot. Bonds7

About 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide

5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (PubChem CID 162672913) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
PubChem CID162672913
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide
SMILESCN1CCC(c2cccc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)c2)CC1
InChIInChI=1S/C26H31N3O3/c1-28-16-13-21(14-17-28)22-11-7-12-23(18-22)24-19-29(26(31)32-24)25(30)27-15-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11-12,18-19,21H,5-6,10,13-17H2,1H3,(H,27,30)
InChIKeyZUPISHHLJWLVNG-UHFFFAOYSA-N
XLogP4.50
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The IUPAC name of 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide (CID 162672913) is 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide.
What is the SMILES notation for 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The canonical SMILES for 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is CN1CCC(c2cccc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)c2)CC1.
What is the InChIKey of 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
The InChIKey is ZUPISHHLJWLVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-28-16-13-21(14-17-28)22-11-7-12-23(18-22)24-19-29(26(31)32-24)25(30)27-15-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11-12,18-19,21H,5-6,10,13-17H2,1H3,(H,27,30).
What are the key properties of 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide?
5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxo-N-(4-phenylbutyl)-1,3-oxazole-3-carboxamide is sourced from PubChem (CID 162672913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).