[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

C21H25N5O4 — CID 24793194

IUPAC[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C21H25N5O4/c1-28-11-9-16-4-2-3-10-25(16)21(27)20-12-19(30-24-20)13-29-18-7-5-17(6-8-18)26-15-22-14-23-26/h5-8,12,14-16H,2-4,9-11,13H2,1H3
InChIKeyFXRABYUGBARJNR-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.87
Rot. Bonds8

About [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24793194) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24793194
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIInChI=1S/C21H25N5O4/c1-28-11-9-16-4-2-3-10-25(16)21(27)20-12-19(30-24-20)13-29-18-7-5-17(6-8-18)26-15-22-14-23-26/h5-8,12,14-16H,2-4,9-11,13H2,1H3
InChIKeyFXRABYUGBARJNR-UHFFFAOYSA-N
XLogP2.87
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24793194) is [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is COCCC1CCCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1.
What is the InChIKey of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is FXRABYUGBARJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-28-11-9-16-4-2-3-10-25(16)21(27)20-12-19(30-24-20)13-29-18-7-5-17(6-8-18)26-15-22-14-23-26/h5-8,12,14-16H,2-4,9-11,13H2,1H3.
What are the key properties of [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 411.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethyl)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24793194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).