4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole

C24H27N3O4 — CID 56672088

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole
SMILESCCOc1cccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c1
InChIInChI=1S/C24H27N3O4/c1-2-28-21-5-3-4-19(13-21)24-25-20(16-29-24)15-27-10-8-26(9-11-27)14-18-6-7-22-23(12-18)31-17-30-22/h3-7,12-13,16H,2,8-11,14-15,17H2,1H3
InChIKeyJHWMKRIQYSMXMM-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.79
Rot. Bonds7

About 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole (PubChem CID 56672088) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole
PubChem CID56672088
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole
SMILESCCOc1cccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c1
InChIInChI=1S/C24H27N3O4/c1-2-28-21-5-3-4-19(13-21)24-25-20(16-29-24)15-27-10-8-26(9-11-27)14-18-6-7-22-23(12-18)31-17-30-22/h3-7,12-13,16H,2,8-11,14-15,17H2,1H3
InChIKeyJHWMKRIQYSMXMM-UHFFFAOYSA-N
XLogP3.79
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole (CID 56672088) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole is CCOc1cccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole?
The InChIKey is JHWMKRIQYSMXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-28-21-5-3-4-19(13-21)24-25-20(16-29-24)15-27-10-8-26(9-11-27)14-18-6-7-22-23(12-18)31-17-30-22/h3-7,12-13,16H,2,8-11,14-15,17H2,1H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole has a molecular weight of 421.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-ethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 56672088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).