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

C20H20ClN5O2 — CID 9255728

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-3-1-15(2-4-16)20-23-18(28-24-20)5-6-19(27)26-13-11-25(12-14-26)17-7-9-22-10-8-17/h1-4,7-10H,5-6,11-14H2
InChIKeyAJLKTLBNMGZYGY-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.07
Rot. Bonds5

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

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 9255728) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID9255728
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-3-1-15(2-4-16)20-23-18(28-24-20)5-6-19(27)26-13-11-25(12-14-26)17-7-9-22-10-8-17/h1-4,7-10H,5-6,11-14H2
InChIKeyAJLKTLBNMGZYGY-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-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55970802
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(1,4-diazepan-1-yl)propan-1-one
CID 119414725
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 51218802
2-[4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566501
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one (CID 9255728) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is AJLKTLBNMGZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-16-3-1-15(2-4-16)20-23-18(28-24-20)5-6-19(27)26-13-11-25(12-14-26)17-7-9-22-10-8-17/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9255728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).