3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole

C16H21N3O — CID 120966966

IUPAC3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H21N3O/c1-12-9-17-10-13(2)19(12)11-15-8-16(20-18-15)14-6-4-3-5-7-14/h3-8,12-13,17H,9-11H2,1-2H3/t12-,13+
InChIKeyDAZMHBOJAFBLHM-BETUJISGSA-N
MW271.36 g/mol
LogP2.52
Rot. Bonds3

About 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole

3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole (PubChem CID 120966966) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
PubChem CID120966966
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C16H21N3O/c1-12-9-17-10-13(2)19(12)11-15-8-16(20-18-15)14-6-4-3-5-7-14/h3-8,12-13,17H,9-11H2,1-2H3/t12-,13+
InChIKeyDAZMHBOJAFBLHM-BETUJISGSA-N
XLogP2.52
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole (CID 120966966) is 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole is C[C@@H]1CNC[C@H](C)N1Cc1cc(-c2ccccc2)on1.
What is the InChIKey of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole?
The InChIKey is DAZMHBOJAFBLHM-BETUJISGSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-9-17-10-13(2)19(12)11-15-8-16(20-18-15)14-6-4-3-5-7-14/h3-8,12-13,17H,9-11H2,1-2H3/t12-,13+.
What are the key properties of 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole?
3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole has a molecular weight of 271.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 120966966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).