2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one

C25H29N3O5 — CID 46083926

IUPAC2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1
InChIInChI=1S/C25H29N3O5/c1-16-9-17(2)11-20(10-16)14-32-23-15-31-21(12-22(23)29)13-27-5-7-28(8-6-27)25(30)24-18(3)26-33-19(24)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyWQKKSDJOROGRCL-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.40
Rot. Bonds6

About 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one

2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one (PubChem CID 46083926) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
PubChem CID46083926
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
SMILESCc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1
InChIInChI=1S/C25H29N3O5/c1-16-9-17(2)11-20(10-16)14-32-23-15-31-21(12-22(23)29)13-27-5-7-28(8-6-27)25(30)24-18(3)26-33-19(24)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyWQKKSDJOROGRCL-UHFFFAOYSA-N
XLogP3.40
TPSA89.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103450
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]methyl]pyran-4-one
CID 92756792
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586
[(1S)-2-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 92762004
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]piperazin-1-yl]methyl]pyran-4-one
CID 75159588
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46084124
5-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 135236106
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134014888
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
CID 46103532

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one (CID 46083926) is 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one is Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4c(C)noc4C)CC3)cc2=O)c1.
What is the InChIKey of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
The InChIKey is WQKKSDJOROGRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16-9-17(2)11-20(10-16)14-32-23-15-31-21(12-22(23)29)13-27-5-7-28(8-6-27)25(30)24-18(3)26-33-19(24)4/h9-12,15H,5-8,13-14H2,1-4H3.
What are the key properties of 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one?
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one has a molecular weight of 451.52 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 2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46083926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).