1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one

C25H28FN3O3 — CID 25459491

IUPAC1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCOc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)c(C)c1C
InChIInChI=1S/C25H28FN3O3/c1-16-17(2)23(31-4)10-9-21(16)25-27-22(18(3)32-25)14-28-11-12-29(24(30)15-28)13-19-5-7-20(26)8-6-19/h5-10H,11-15H2,1-4H3
InChIKeyPALFTOKJTRMQHT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.26
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one

1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one (PubChem CID 25459491) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
PubChem CID25459491
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCOc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)c(C)c1C
InChIInChI=1S/C25H28FN3O3/c1-16-17(2)23(31-4)10-9-21(16)25-27-22(18(3)32-25)14-28-11-12-29(24(30)15-28)13-19-5-7-20(26)8-6-19/h5-10H,11-15H2,1-4H3
InChIKeyPALFTOKJTRMQHT-UHFFFAOYSA-N
XLogP4.26
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-4-oxazolyl]methyl]-N-[(2-methoxyphenyl)methyl]-4-piperidinecarboxamide
CID 3236520
4-[[5-Methyl-2-[3-(trifluoromethyl)phenyl]-4-oxazolyl]methyl]morpholine
CID 16187589
2-(4-Ethoxyphenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 891985
3-(5-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-(propoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 11317867
3-(5-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-((prop-2-ynyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 44420565
3-(2-(Isobutoxycarbonyl)-5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 44420566
2-[3-[3-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(2-methylpropoxycarbonyl)piperidin-4-yl]acetic acid
CID 44449101
US11608337, Example 24
CID 132085846
2-(4-Ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 661181
2-[4-(Benzyloxy)phenyl]-5-(morpholin-4-yl)-1,3-oxazole-4-carbonitrile
CID 663563
5-(4-Ethylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 664629
5-(4-Ethylpiperazin-1-yl)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 891740

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one (CID 25459491) is 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one is COc1ccc(-c2nc(CN3CCN(Cc4ccc(F)cc4)C(=O)C3)c(C)o2)c(C)c1C.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The InChIKey is PALFTOKJTRMQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-16-17(2)23(31-4)10-9-21(16)25-27-22(18(3)32-25)14-28-11-12-29(24(30)15-28)13-19-5-7-20(26)8-6-19/h5-10H,11-15H2,1-4H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one has a molecular weight of 437.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 25459491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).