1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one

C24H27N3O3S — CID 25375095

IUPAC1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(Cc3nc(-c4ccc(SC)cc4)oc3C)CC2=O)c1
InChIInChI=1S/C24H27N3O3S/c1-17-22(25-24(30-17)19-7-9-21(31-3)10-8-19)15-26-11-12-27(23(28)16-26)14-18-5-4-6-20(13-18)29-2/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyAFEPDJRAEKJOTR-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.22
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one

1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one (PubChem CID 25375095) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
PubChem CID25375095
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(Cc3nc(-c4ccc(SC)cc4)oc3C)CC2=O)c1
InChIInChI=1S/C24H27N3O3S/c1-17-22(25-24(30-17)19-7-9-21(31-3)10-8-19)15-26-11-12-27(23(28)16-26)14-18-5-4-6-20(13-18)29-2/h4-10,13H,11-12,14-16H2,1-3H3
InChIKeyAFEPDJRAEKJOTR-UHFFFAOYSA-N
XLogP4.22
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one with MolForge

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Related Compounds

1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
CID 25458230
4-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 25382288
1-(3-methoxyphenyl)-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
CID 29253890
1-cyclohexyl-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42455514
4-(4,6-dimethylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 39773361
1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 25459491
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,3-oxazole
CID 42100915
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
4-[(2-butyl-1H-imidazol-5-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56896768
(3R)-1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95468992
1-[(3-methoxyphenyl)methyl]-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]piperazin-2-one
CID 124755697
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one (CID 25375095) is 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one is COc1cccc(CN2CCN(Cc3nc(-c4ccc(SC)cc4)oc3C)CC2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The InChIKey is AFEPDJRAEKJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-22(25-24(30-17)19-7-9-21(31-3)10-8-19)15-26-11-12-27(23(28)16-26)14-18-5-4-6-20(13-18)29-2/h4-10,13H,11-12,14-16H2,1-3H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one has a molecular weight of 437.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 25375095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).