3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C19H19ClN6O2 — CID 110330791

IUPAC3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccccc2Cl)no1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H19ClN6O2/c20-15-5-2-1-4-14(15)18-23-16(28-24-18)6-7-17(27)25-10-12-26(13-11-25)19-21-8-3-9-22-19/h1-5,8-9H,6-7,10-13H2
InChIKeyQHYBXNRTSNGEGK-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.46
Rot. Bonds5

About 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 110330791) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID110330791
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccccc2Cl)no1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H19ClN6O2/c20-15-5-2-1-4-14(15)18-23-16(28-24-18)6-7-17(27)25-10-12-26(13-11-25)19-21-8-3-9-22-19/h1-5,8-9H,6-7,10-13H2
InChIKeyQHYBXNRTSNGEGK-UHFFFAOYSA-N
XLogP2.46
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100757856
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CID 9269371
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
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CID 110330822
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967681
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
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1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
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4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-(4-methylpiperazin-4-ium-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 6931138
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]butan-1-one
CID 131897438

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 110330791) is 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCc1nc(-c2ccccc2Cl)no1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is QHYBXNRTSNGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c20-15-5-2-1-4-14(15)18-23-16(28-24-18)6-7-17(27)25-10-12-26(13-11-25)19-21-8-3-9-22-19/h1-5,8-9H,6-7,10-13H2.
What are the key properties of 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 398.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110330791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).