4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one

C16H18ClN3O2 — CID 126770287

IUPAC4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O2/c1-16(2)15(21)18-6-7-20(16)9-13-10-22-14(19-13)11-4-3-5-12(17)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,21)
InChIKeyDCTKLRRNJNWMKB-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.71
Rot. Bonds3

About 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 126770287) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID126770287
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1coc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O2/c1-16(2)15(21)18-6-7-20(16)9-13-10-22-14(19-13)11-4-3-5-12(17)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,21)
InChIKeyDCTKLRRNJNWMKB-UHFFFAOYSA-N
XLogP2.71
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 126770287) is 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1coc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is DCTKLRRNJNWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2)15(21)18-6-7-20(16)9-13-10-22-14(19-13)11-4-3-5-12(17)8-11/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,21).
What are the key properties of 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 319.79 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 126770287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).