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

C16H23ClN4O2S — CID 120957465

IUPAC1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1cc(C(=O)CCc2nc(C3CNCCN3C)no2)c(C)s1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-10-8-12(11(2)23-10)14(21)4-5-15-18-16(19-22-15)13-9-17-6-7-20(13)3;/h8,13,17H,4-7,9H2,1-3H3;1H
InChIKeyJIKNATWMWRRKPY-UHFFFAOYSA-N
MW370.91 g/mol
LogP2.56
Rot. Bonds5

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

1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 120957465) has the molecular formula C16H23ClN4O2S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID120957465
Molecular FormulaC16H23ClN4O2S
Molecular Weight370.91 g/mol
Exact Mass370.12
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1cc(C(=O)CCc2nc(C3CNCCN3C)no2)c(C)s1.Cl
InChIInChI=1S/C16H22N4O2S.ClH/c1-10-8-12(11(2)23-10)14(21)4-5-15-18-16(19-22-15)13-9-17-6-7-20(13)3;/h8,13,17H,4-7,9H2,1-3H3;1H
InChIKeyJIKNATWMWRRKPY-UHFFFAOYSA-N
XLogP2.56
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120961286
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120959514
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120959515
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120960893
5-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956845
3-(1-methylpiperazin-2-yl)-5-(2-thiophen-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120958159
3-(1-methylpiperazin-2-yl)-5-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120961594
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
4-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]benzamide;hydrochloride
CID 120961454

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 120957465) is 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is Cc1cc(C(=O)CCc2nc(C3CNCCN3C)no2)c(C)s1.Cl.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is JIKNATWMWRRKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.ClH/c1-10-8-12(11(2)23-10)14(21)4-5-15-18-16(19-22-15)13-9-17-6-7-20(13)3;/h8,13,17H,4-7,9H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 370.91 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120957465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).