3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid

C24H26N2O4 — CID 90690126

IUPAC3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1
InChIInChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-8-5-9-20(15-19)22(27)26-12-10-18(11-13-26)14-17-6-3-2-4-7-17/h2-9,15-16,18,25H,10-14H2,1H3,(H,28,29)
InChIKeyAWWWJAMMFOKPDC-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.50
Rot. Bonds5

About 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid

3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 90690126) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid
PubChem CID90690126
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1
InChIInChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-8-5-9-20(15-19)22(27)26-12-10-18(11-13-26)14-17-6-3-2-4-7-17/h2-9,15-16,18,25H,10-14H2,1H3,(H,28,29)
InChIKeyAWWWJAMMFOKPDC-UHFFFAOYSA-N
XLogP3.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid (CID 90690126) is 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)C=C(c2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)NO1.
What is the InChIKey of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is AWWWJAMMFOKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-8-5-9-20(15-19)22(27)26-12-10-18(11-13-26)14-17-6-3-2-4-7-17/h2-9,15-16,18,25H,10-14H2,1H3,(H,28,29).
What are the key properties of 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid?
3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 90690126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).