1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C28H42N4O2 — CID 129060907

IUPAC1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)co2)cc1C
InChIInChI=1S/C28H42N4O2/c1-20-14-21(2)17-32(16-20)11-5-10-29-27(33)24-8-12-31(13-9-24)18-26-19-34-28(30-26)25-7-6-22(3)23(4)15-25/h6-7,15,19-21,24H,5,8-14,16-18H2,1-4H3,(H,29,33)/t20-,21+
InChIKeyUOVCXSXFDGIQFP-OYRHEFFESA-N
MW466.67 g/mol
LogP4.65
Rot. Bonds8

About 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129060907) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129060907
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Name1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)co2)cc1C
InChIInChI=1S/C28H42N4O2/c1-20-14-21(2)17-32(16-20)11-5-10-29-27(33)24-8-12-31(13-9-24)18-26-19-34-28(30-26)25-7-6-22(3)23(4)15-25/h6-7,15,19-21,24H,5,8-14,16-18H2,1-4H3,(H,29,33)/t20-,21+
InChIKeyUOVCXSXFDGIQFP-OYRHEFFESA-N
XLogP4.65
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.65
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 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 129060907) is 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is Cc1ccc(-c2nc(CN3CCC(C(=O)NCCCN4C[C@H](C)C[C@H](C)C4)CC3)co2)cc1C.
What is the InChIKey of 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is UOVCXSXFDGIQFP-OYRHEFFESA-N. The full InChI is InChI=1S/C28H42N4O2/c1-20-14-21(2)17-32(16-20)11-5-10-29-27(33)24-8-12-31(13-9-24)18-26-19-34-28(30-26)25-7-6-22(3)23(4)15-25/h6-7,15,19-21,24H,5,8-14,16-18H2,1-4H3,(H,29,33)/t20-,21+.
What are the key properties of 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 466.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenyl)-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129060907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).