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

C25H28N2O4 — CID 90754219

IUPACmethyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)C=C(c2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)NO1
InChIInChI=1S/C25H28N2O4/c1-25(24(29)30-2)17-22(26-31-25)20-10-6-7-11-21(20)23(28)27-14-12-19(13-15-27)16-18-8-4-3-5-9-18/h3-11,17,19,26H,12-16H2,1-2H3
InChIKeyWQKISGJYKVFLLJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.59
Rot. Bonds5

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

methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate (PubChem CID 90754219) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
PubChem CID90754219
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)C=C(c2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)NO1
InChIInChI=1S/C25H28N2O4/c1-25(24(29)30-2)17-22(26-31-25)20-10-6-7-11-21(20)23(28)27-14-12-19(13-15-27)16-18-8-4-3-5-9-18/h3-11,17,19,26H,12-16H2,1-2H3
InChIKeyWQKISGJYKVFLLJ-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate (CID 90754219) is methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)C=C(c2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)NO1.
What is the InChIKey of methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?
The InChIKey is WQKISGJYKVFLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(24(29)30-2)17-22(26-31-25)20-10-6-7-11-21(20)23(28)27-14-12-19(13-15-27)16-18-8-4-3-5-9-18/h3-11,17,19,26H,12-16H2,1-2H3.
What are the key properties of methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate?
methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90754219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).