2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone

C18H21N3O5 — CID 20906150

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C18H21N3O5/c1-20-4-6-21(7-5-20)18(22)11-23-10-14-9-16(26-19-14)13-2-3-15-17(8-13)25-12-24-15/h2-3,8-9H,4-7,10-12H2,1H3
InChIKeyCMFGHXIKKYIABA-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.36
Rot. Bonds5

About 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 20906150) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID20906150
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C18H21N3O5/c1-20-4-6-21(7-5-20)18(22)11-23-10-14-9-16(26-19-14)13-2-3-15-17(8-13)25-12-24-15/h2-3,8-9H,4-7,10-12H2,1H3
InChIKeyCMFGHXIKKYIABA-UHFFFAOYSA-N
XLogP1.36
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 20906150) is 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)CC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CMFGHXIKKYIABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-20-4-6-21(7-5-20)18(22)11-23-10-14-9-16(26-19-14)13-2-3-15-17(8-13)25-12-24-15/h2-3,8-9H,4-7,10-12H2,1H3.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 359.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20906150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).