3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one

C17H23N4O2+ — CID 9254485

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H22N4O2/c1-13-16(14(2)23-19-13)3-4-17(22)21-11-9-20(10-12-21)15-5-7-18-8-6-15/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyFDXDEGACHDOLHU-UHFFFAOYSA-O
MW315.40 g/mol
LogP1.39
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 9254485) has the molecular formula C17H23N4O2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
PubChem CID9254485
Molecular FormulaC17H23N4O2+
Molecular Weight315.40 g/mol
Exact Mass315.18
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H22N4O2/c1-13-16(14(2)23-19-13)3-4-17(22)21-11-9-20(10-12-21)15-5-7-18-8-6-15/h5-8H,3-4,9-12H2,1-2H3/p+1
InChIKeyFDXDEGACHDOLHU-UHFFFAOYSA-O
XLogP1.39
TPSA63.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 138998017
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one
CID 9255518
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]propan-1-one
CID 90506359
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 56798160
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638751
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]ethanone
CID 146086674
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 24598601
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78792622
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 122345075
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8639159
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 8897600
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8638640

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one (CID 9254485) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one is Cc1noc(C)c1CCC(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is FDXDEGACHDOLHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2/c1-13-16(14(2)23-19-13)3-4-17(22)21-11-9-20(10-12-21)15-5-7-18-8-6-15/h5-8H,3-4,9-12H2,1-2H3/p+1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 315.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9254485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).