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

C19H21N5O4 — CID 24790199

IUPAC(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C19H21N5O4/c1-26-16-3-2-8-23(10-16)19(25)18-9-17(28-22-18)11-27-15-6-4-14(5-7-15)24-13-20-12-21-24/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3
InChIKeyUBQUMZOZUFNNQH-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.09
Rot. Bonds6

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

(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24790199) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24790199
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C19H21N5O4/c1-26-16-3-2-8-23(10-16)19(25)18-9-17(28-22-18)11-27-15-6-4-14(5-7-15)24-13-20-12-21-24/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3
InChIKeyUBQUMZOZUFNNQH-UHFFFAOYSA-N
XLogP2.09
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24790199) is (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is COC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1.
What is the InChIKey of (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is UBQUMZOZUFNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-26-16-3-2-8-23(10-16)19(25)18-9-17(28-22-18)11-27-15-6-4-14(5-7-15)24-13-20-12-21-24/h4-7,9,12-13,16H,2-3,8,10-11H2,1H3.
What are the key properties of (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
(3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 383.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24790199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).