5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole

C17H20N4O2+2 — CID 8617837

IUPAC5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
SMILESc1ccc(N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)[nH+]c1
InChIInChI=1S/C17H18N4O2/c1-2-6-18-17(5-1)21-9-7-20(8-10-21)13-14-12-16(23-19-14)15-4-3-11-22-15/h1-6,11-12H,7-10,13H2/p+2
InChIKeyOMPDTIMYDSLMQP-UHFFFAOYSA-P
MW312.37 g/mol
LogP0.65
Rot. Bonds4

About 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole

5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole (PubChem CID 8617837) has the molecular formula C17H20N4O2+2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
PubChem CID8617837
Molecular FormulaC17H20N4O2+2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
SMILESc1ccc(N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)[nH+]c1
InChIInChI=1S/C17H18N4O2/c1-2-6-18-17(5-1)21-9-7-20(8-10-21)13-14-12-16(23-19-14)15-4-3-11-22-15/h1-6,11-12H,7-10,13H2/p+2
InChIKeyOMPDTIMYDSLMQP-UHFFFAOYSA-P
XLogP0.65
TPSA60.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole with MolForge

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Related Compounds

2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 7774446
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine
CID 7060533
[5-(furan-2-yl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 53398902
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 9035516
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-methylmethanamine
CID 7537518
N-[5-ethyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]thiophen-2-yl]benzamide
CID 6972774
1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-2,3-dihydroindol-7-amine
CID 114456583
(3S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119933963

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole (CID 8617837) is 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole is c1ccc(N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)[nH+]c1.
What is the InChIKey of 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
The InChIKey is OMPDTIMYDSLMQP-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H18N4O2/c1-2-6-18-17(5-1)21-9-7-20(8-10-21)13-14-12-16(23-19-14)15-4-3-11-22-15/h1-6,11-12H,7-10,13H2/p+2.
What are the key properties of 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole?
5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole has a molecular weight of 312.37 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 8617837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).