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

C24H26N2O4 — CID 11596612

IUPAC3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-7-9-20(10-8-19)22(27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,28,29)
InChIKeyVSSOIURZWBMNLI-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.75
Rot. Bonds5

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

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 11596612) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID11596612
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1
InChIInChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-7-9-20(10-8-19)22(27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,28,29)
InChIKeyVSSOIURZWBMNLI-UHFFFAOYSA-N
XLogP3.75
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11669808
N-benzyl-3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-ethyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11670897
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-N-cyclohexyl-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 11598301
(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]methanone
CID 11691660
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-(3-morpholin-4-ylpropyl)-4H-1,2-oxazole-5-carboxamide
CID 143180178
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-benzylpiperidin-1-yl)-[4-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]methanone
CID 50847507
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 11596612) is 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)=NO1.
What is the InChIKey of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is VSSOIURZWBMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(23(28)29)16-21(25-30-24)19-7-9-20(10-8-19)22(27)26-13-11-18(12-14-26)15-17-5-3-2-4-6-17/h2-10,18H,11-16H2,1H3,(H,28,29).
What are the key properties of 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 11596612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).