1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride

C20H22Cl2FN5O2 — CID 120737519

IUPAC1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc(-c2ccncc2)no1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C20H20FN5O2.2ClH/c21-16-3-1-2-15(12-16)17-13-23-10-11-26(17)19(27)5-4-18-24-20(25-28-18)14-6-8-22-9-7-14;;/h1-3,6-9,12,17,23H,4-5,10-11,13H2;2*1H
InChIKeyZNPBYTMJGAWRKA-UHFFFAOYSA-N
MW454.33 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride

1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (PubChem CID 120737519) has the molecular formula C20H22Cl2FN5O2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
PubChem CID120737519
Molecular FormulaC20H22Cl2FN5O2
Molecular Weight454.33 g/mol
Exact Mass453.11
IUPAC Name1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc(-c2ccncc2)no1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C20H20FN5O2.2ClH/c21-16-3-1-2-15(12-16)17-13-23-10-11-26(17)19(27)5-4-18-24-20(25-28-18)14-6-8-22-9-7-14;;/h1-3,6-9,12,17,23H,4-5,10-11,13H2;2*1H
InChIKeyZNPBYTMJGAWRKA-UHFFFAOYSA-N
XLogP3.22
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 120735949
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120737020
3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120729445
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 120802359
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740014
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120736155
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 120737651
5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 120757172
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride (CID 120737519) is 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCc1nc(-c2ccncc2)no1)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
The InChIKey is ZNPBYTMJGAWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2.2ClH/c21-16-3-1-2-15(12-16)17-13-23-10-11-26(17)19(27)5-4-18-24-20(25-28-18)14-6-8-22-9-7-14;;/h1-3,6-9,12,17,23H,4-5,10-11,13H2;2*1H.
What are the key properties of 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride?
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride has a molecular weight of 454.33 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120737519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).