5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

C16H21FN4O — CID 98798837

IUPAC5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(C)C[C@H]3C)n2)cc1F
InChIInChI=1S/C16H21FN4O/c1-11-4-5-13(8-14(11)17)16-18-15(22-19-16)10-21-7-6-20(3)9-12(21)2/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyMDKRTHXAHQCYCM-GFCCVEGCSA-N
MW304.37 g/mol
LogP2.32
Rot. Bonds3

About 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 98798837) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
PubChem CID98798837
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CN3CCN(C)C[C@H]3C)n2)cc1F
InChIInChI=1S/C16H21FN4O/c1-11-4-5-13(8-14(11)17)16-18-15(22-19-16)10-21-7-6-20(3)9-12(21)2/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-/m1/s1
InChIKeyMDKRTHXAHQCYCM-GFCCVEGCSA-N
XLogP2.32
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,6R)-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanol
CID 146130491
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
1-[(2R)-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 95345425
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
3-(4-chlorophenyl)-5-[[(2R)-2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42101265
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 136549348
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119410614
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
4-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63349162
1-cyclopropyl-2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 55200681
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55511207

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole (CID 98798837) is 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CN3CCN(C)C[C@H]3C)n2)cc1F.
What is the InChIKey of 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is MDKRTHXAHQCYCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-11-4-5-13(8-14(11)17)16-18-15(22-19-16)10-21-7-6-20(3)9-12(21)2/h4-5,8,12H,6-7,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole?
5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 304.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2,4-dimethylpiperazin-1-yl]methyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 98798837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).