4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride

C18H25ClN4O2 — CID 146120983

IUPAC4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCc1cccc(-c2noc(CCCC(=O)N3CCN(C)CC3)n2)c1.Cl
InChIInChI=1S/C18H24N4O2.ClH/c1-14-5-3-6-15(13-14)18-19-16(24-20-18)7-4-8-17(23)22-11-9-21(2)10-12-22;/h3,5-6,13H,4,7-12H2,1-2H3;1H
InChIKeyTUAHKAVRHVLCID-UHFFFAOYSA-N
MW364.88 g/mol
LogP2.56
Rot. Bonds5

About 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride

4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride (PubChem CID 146120983) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
PubChem CID146120983
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
SMILESCc1cccc(-c2noc(CCCC(=O)N3CCN(C)CC3)n2)c1.Cl
InChIInChI=1S/C18H24N4O2.ClH/c1-14-5-3-6-15(13-14)18-19-16(24-20-18)7-4-8-17(23)22-11-9-21(2)10-12-22;/h3,5-6,13H,4,7-12H2,1-2H3;1H
InChIKeyTUAHKAVRHVLCID-UHFFFAOYSA-N
XLogP2.56
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46978257
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 119062299
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 39428061
N-butyl-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 17101299
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101291
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821710
N-(2,2-dimethylpropyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758647
N-(2,4-dimethylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2981927
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 36755784
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride (CID 146120983) is 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride is Cc1cccc(-c2noc(CCCC(=O)N3CCN(C)CC3)n2)c1.Cl.
What is the InChIKey of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride?
The InChIKey is TUAHKAVRHVLCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.ClH/c1-14-5-3-6-15(13-14)18-19-16(24-20-18)7-4-8-17(23)22-11-9-21(2)10-12-22;/h3,5-6,13H,4,7-12H2,1-2H3;1H.
What are the key properties of 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride?
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride has a molecular weight of 364.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 146120983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).