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

C25H29N3O6 — CID 56679365

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc(OC)c1OC
InChIInChI=1S/C25H29N3O6/c1-29-22-11-18(12-23(30-2)24(22)31-3)25-26-19(15-32-25)14-28-8-6-27(7-9-28)13-17-4-5-20-21(10-17)34-16-33-20/h4-5,10-12,15H,6-9,13-14,16H2,1-3H3
InChIKeyZALSIURJIWZBAJ-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.41
Rot. Bonds8

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

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole (PubChem CID 56679365) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
PubChem CID56679365
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
SMILESCOc1cc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc(OC)c1OC
InChIInChI=1S/C25H29N3O6/c1-29-22-11-18(12-23(30-2)24(22)31-3)25-26-19(15-32-25)14-28-8-6-27(7-9-28)13-17-4-5-20-21(10-17)34-16-33-20/h4-5,10-12,15H,6-9,13-14,16H2,1-3H3
InChIKeyZALSIURJIWZBAJ-UHFFFAOYSA-N
XLogP3.41
TPSA78.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole (CID 56679365) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole is COc1cc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc(OC)c1OC.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The InChIKey is ZALSIURJIWZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-29-22-11-18(12-23(30-2)24(22)31-3)25-26-19(15-32-25)14-28-8-6-27(7-9-28)13-17-4-5-20-21(10-17)34-16-33-20/h4-5,10-12,15H,6-9,13-14,16H2,1-3H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole has a molecular weight of 467.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 56679365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).