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

C21H25N5O4 — CID 24791641

IUPAC(3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C21H25N5O4/c1-2-10-28-18-4-3-9-25(12-18)21(27)20-11-19(30-24-20)13-29-17-7-5-16(6-8-17)26-15-22-14-23-26/h5-8,11,14-15,18H,2-4,9-10,12-13H2,1H3
InChIKeyPGNKVQFOSYMCEA-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.87
Rot. Bonds8

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

(3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24791641) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name(3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24791641
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESCCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1
InChIInChI=1S/C21H25N5O4/c1-2-10-28-18-4-3-9-25(12-18)21(27)20-11-19(30-24-20)13-29-17-7-5-16(6-8-17)26-15-22-14-23-26/h5-8,11,14-15,18H,2-4,9-10,12-13H2,1H3
InChIKeyPGNKVQFOSYMCEA-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 (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 24791641) is (3-propoxypiperidin-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-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is CCCOC1CCCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)C1.
What is the InChIKey of (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is PGNKVQFOSYMCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-2-10-28-18-4-3-9-25(12-18)21(27)20-11-19(30-24-20)13-29-17-7-5-16(6-8-17)26-15-22-14-23-26/h5-8,11,14-15,18H,2-4,9-10,12-13H2,1H3.
What are the key properties of (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
(3-propoxypiperidin-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 (3-propoxypiperidin-1-yl)-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24791641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).