1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

C21H22ClN5O2 — CID 55876605

IUPAC1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C21H22ClN5O2/c22-17-8-4-9-18(23-17)26-12-14-27(15-13-26)20(28)11-5-10-19-24-25-21(29-19)16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
InChIKeyQMXPHEPNHPDENU-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (PubChem CID 55876605) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
PubChem CID55876605
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C21H22ClN5O2/c22-17-8-4-9-18(23-17)26-12-14-27(15-13-26)20(28)11-5-10-19-24-25-21(29-19)16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2
InChIKeyQMXPHEPNHPDENU-UHFFFAOYSA-N
XLogP3.46
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51217103
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55891565
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
4-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 110333746
1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 38711801
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
1-[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 99789407
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 39715456
4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55877115
N-butyl-N-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]piperidine-4-carboxamide
CID 55950279
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (CID 55876605) is 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is O=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The InChIKey is QMXPHEPNHPDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-17-8-4-9-18(23-17)26-12-14-27(15-13-26)20(28)11-5-10-19-24-25-21(29-19)16-6-2-1-3-7-16/h1-4,6-9H,5,10-15H2.
What are the key properties of 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one has a molecular weight of 411.89 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is sourced from PubChem (CID 55876605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).