5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C26H25N5O4 — CID 53126714

IUPAC5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3)n2)cc1
InChIInChI=1S/C26H25N5O4/c1-32-21-6-3-19(4-7-21)25-28-26(35-29-25)20-5-9-24(27-15-20)31-12-10-30(11-13-31)16-18-2-8-22-23(14-18)34-17-33-22/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyXIPJGRWZFUXEKW-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.86
Rot. Bonds6

About 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53126714) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53126714
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3ccc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3)n2)cc1
InChIInChI=1S/C26H25N5O4/c1-32-21-6-3-19(4-7-21)25-28-26(35-29-25)20-5-9-24(27-15-20)31-12-10-30(11-13-31)16-18-2-8-22-23(14-18)34-17-33-22/h2-9,14-15H,10-13,16-17H2,1H3
InChIKeyXIPJGRWZFUXEKW-UHFFFAOYSA-N
XLogP3.86
TPSA85.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-[6-(4-pyridin-2-ylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 53126709
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridin-3-amine
CID 9161682
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 21001906
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]azepane
CID 112863027
2-[(1R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 8559669
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
3-phenyl-5-[6-(4-propylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazole
CID 53037147
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methoxyphenoxy)pyrimidin-5-amine
CID 19153652
5-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 53037210
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 56712088
3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
CID 17436419

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 53126714) is 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3ccc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3)n2)cc1.
What is the InChIKey of 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is XIPJGRWZFUXEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-32-21-6-3-19(4-7-21)25-28-26(35-29-25)20-5-9-24(27-15-20)31-12-10-30(11-13-31)16-18-2-8-22-23(14-18)34-17-33-22/h2-9,14-15H,10-13,16-17H2,1H3.
What are the key properties of 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 471.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53126714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).