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

C21H25N5O5 — CID 24817142

IUPAC[4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1
InChIInChI=1S/C21H25N5O5/c1-28-10-11-29-18-6-8-25(9-7-18)21(27)20-12-19(31-24-20)13-30-17-4-2-16(3-5-17)26-15-22-14-23-26/h2-5,12,14-15,18H,6-11,13H2,1H3
InChIKeyITDHKECQCKSWQV-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.10
Rot. Bonds9

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

[4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24817142) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24817142
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name[4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1
InChIInChI=1S/C21H25N5O5/c1-28-10-11-29-18-6-8-25(9-7-18)21(27)20-12-19(31-24-20)13-30-17-4-2-16(3-5-17)26-15-22-14-23-26/h2-5,12,14-15,18H,6-11,13H2,1H3
InChIKeyITDHKECQCKSWQV-UHFFFAOYSA-N
XLogP2.10
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24817142) is [4-(2-methoxyethoxy)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 [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is COCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1.
What is the InChIKey of [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is ITDHKECQCKSWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-28-10-11-29-18-6-8-25(9-7-18)21(27)20-12-19(31-24-20)13-30-17-4-2-16(3-5-17)26-15-22-14-23-26/h2-5,12,14-15,18H,6-11,13H2,1H3.
What are the key properties of [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 427.46 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)piperidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24817142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).