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

C21H25N5O3 — CID 26334207

IUPAC1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nnc(-c4cc(C)on4)o3)CC2)c1
InChIInChI=1S/C21H25N5O3/c1-14-4-5-15(2)18(12-14)25-8-10-26(11-9-25)20(27)7-6-19-22-23-21(28-19)17-13-16(3)29-24-17/h4-5,12-13H,6-11H2,1-3H3
InChIKeyASYHRBQJZRJFPU-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.93
Rot. Bonds5

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

1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 26334207) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
PubChem CID26334207
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)CCc3nnc(-c4cc(C)on4)o3)CC2)c1
InChIInChI=1S/C21H25N5O3/c1-14-4-5-15(2)18(12-14)25-8-10-26(11-9-25)20(27)7-6-19-22-23-21(28-19)17-13-16(3)29-24-17/h4-5,12-13H,6-11H2,1-3H3
InChIKeyASYHRBQJZRJFPU-UHFFFAOYSA-N
XLogP2.93
TPSA88.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The IUPAC name of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one (CID 26334207) is 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one is Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc(-c4cc(C)on4)o3)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one?
The InChIKey is ASYHRBQJZRJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14-4-5-15(2)18(12-14)25-8-10-26(11-9-25)20(27)7-6-19-22-23-21(28-19)17-13-16(3)29-24-17/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one?
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 395.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 26334207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).