1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

C20H22Cl2FN3O2S — CID 120735490

IUPAC1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCc1oc(-c2ccsc2)nc1CC(=O)N1CCNCC1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C20H20FN3O2S.2ClH/c1-13-17(23-20(26-13)15-5-8-27-12-15)10-19(25)24-7-6-22-11-18(24)14-3-2-4-16(21)9-14;;/h2-5,8-9,12,18,22H,6-7,10-11H2,1H3;2*1H
InChIKeyXZNIBBHNJKXJNE-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.41
Rot. Bonds4

About 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride

1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (PubChem CID 120735490) has the molecular formula C20H22Cl2FN3O2S and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
PubChem CID120735490
Molecular FormulaC20H22Cl2FN3O2S
Molecular Weight458.39 g/mol
Exact Mass457.08
IUPAC Name1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
SMILESCc1oc(-c2ccsc2)nc1CC(=O)N1CCNCC1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C20H20FN3O2S.2ClH/c1-13-17(23-20(26-13)15-5-8-27-12-15)10-19(25)24-7-6-22-11-18(24)14-3-2-4-16(21)9-14;;/h2-5,8-9,12,18,22H,6-7,10-11H2,1H3;2*1H
InChIKeyXZNIBBHNJKXJNE-UHFFFAOYSA-N
XLogP4.41
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120730344
[2-(3-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120736351
1-[(2R)-2,4-dimethylpiperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone
CID 97066582
2-(5-bromothiophen-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735590
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 120733766
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120736155
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737988
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120737519
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone;hydrochloride
CID 120737341
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735998
2-(1-benzothiophen-3-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120735995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride (CID 120735490) is 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is Cc1oc(-c2ccsc2)nc1CC(=O)N1CCNCC1c1cccc(F)c1.Cl.Cl.
What is the InChIKey of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
The InChIKey is XZNIBBHNJKXJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S.2ClH/c1-13-17(23-20(26-13)15-5-8-27-12-15)10-19(25)24-7-6-22-11-18(24)14-3-2-4-16(21)9-14;;/h2-5,8-9,12,18,22H,6-7,10-11H2,1H3;2*1H.
What are the key properties of 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride?
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride has a molecular weight of 458.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120735490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).