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

C23H25N3O4 — CID 56658332

IUPAC4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c1
InChIInChI=1S/C23H25N3O4/c1-27-20-4-2-3-18(12-20)23-24-19(15-28-23)14-26-9-7-25(8-10-26)13-17-5-6-21-22(11-17)30-16-29-21/h2-6,11-12,15H,7-10,13-14,16H2,1H3
InChIKeyPMGZYAZVEIZEKS-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.40
Rot. Bonds6

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

4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole (PubChem CID 56658332) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole
PubChem CID56658332
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole
SMILESCOc1cccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)c1
InChIInChI=1S/C23H25N3O4/c1-27-20-4-2-3-18(12-20)23-24-19(15-28-23)14-26-9-7-25(8-10-26)13-17-5-6-21-22(11-17)30-16-29-21/h2-6,11-12,15H,7-10,13-14,16H2,1H3
InChIKeyPMGZYAZVEIZEKS-UHFFFAOYSA-N
XLogP3.40
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.40
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-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole (CID 56658332) is 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole is COc1cccc(-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-methoxyphenyl)-1,3-oxazole?
The InChIKey is PMGZYAZVEIZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-27-20-4-2-3-18(12-20)23-24-19(15-28-23)14-26-9-7-25(8-10-26)13-17-5-6-21-22(11-17)30-16-29-21/h2-6,11-12,15H,7-10,13-14,16H2,1H3.
What are the key properties of 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole?
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-1,3-oxazole has a molecular weight of 407.47 g/mol, XLogP of 3.40, 6 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-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 56658332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).