(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone

C28H33N3O3 — CID 91052979

IUPAC(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,20,22,29H,5-6,13-19H2,1H3
InChIKeyYDEXIOVRNZENHO-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.04
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone

(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 91052979) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID91052979
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone
SMILESCC1(C(=O)N2CCCC2)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1
InChIInChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,20,22,29H,5-6,13-19H2,1H3
InChIKeyYDEXIOVRNZENHO-UHFFFAOYSA-N
XLogP4.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183812
4-(4-benzylpiperidine-1-carbonyl)-N-hydroxybenzamide
CID 11393593
(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-4H-1,2-oxazol-3-yl]phenyl]methanone
CID 11532693
3-[8-[3-[Benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183813
N-[2-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69136288
N-benzyl-3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-N,5-dimethyl-2H-1,2-oxazole-5-carboxamide
CID 69572820
(4-benzylpiperidin-1-yl)-[4-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2H-1,2-oxazol-3-yl]phenyl]methanone
CID 90686137
3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 90690126
3-[3-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-N-propyl-2H-1,2-oxazole-5-carboxamide
CID 90716196
1-(4-Tert-butylphenyl)-3-[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 90745080
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
methyl 3-[2-(4-benzylpiperidine-1-carbonyl)phenyl]-5-methyl-2H-1,2-oxazole-5-carboxylate
CID 90754219

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone (CID 91052979) is (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone is CC1(C(=O)N2CCCC2)C=C(c2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)NO1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is YDEXIOVRNZENHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-28(27(33)31-15-5-6-16-31)20-25(29-34-28)23-9-11-24(12-10-23)26(32)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-4,7-12,20,22,29H,5-6,13-19H2,1H3.
What are the key properties of (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone?
(4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 459.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[4-[5-methyl-5-(pyrrolidine-1-carbonyl)-2H-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 91052979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).