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

C20H20ClN5O2 — CID 110330822

IUPAC3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-5-3-4-15(14-16)20-23-18(28-24-20)7-8-19(27)26-12-10-25(11-13-26)17-6-1-2-9-22-17/h1-6,9,14H,7-8,10-13H2
InChIKeyGIGBNJKJYLDAEB-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.07
Rot. Bonds5

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

3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 110330822) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID110330822
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-5-3-4-15(14-16)20-23-18(28-24-20)7-8-19(27)26-12-10-25(11-13-26)17-6-1-2-9-22-17/h1-6,9,14H,7-8,10-13H2
InChIKeyGIGBNJKJYLDAEB-UHFFFAOYSA-N
XLogP3.07
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110330791
1-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43062593
3-(4,5-diphenyl-1,3-oxazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18293107
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31669631
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 110330822) is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCc1nc(-c2cccc(Cl)c2)no1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is GIGBNJKJYLDAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-16-5-3-4-15(14-16)20-23-18(28-24-20)7-8-19(27)26-12-10-25(11-13-26)17-6-1-2-9-22-17/h1-6,9,14H,7-8,10-13H2.
What are the key properties of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 397.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110330822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).