1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one

C21H28ClN3O2 — CID 3589573

IUPAC1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C21H28ClN3O2/c1-2-3-4-5-6-10-19(26)25-13-11-16(12-14-25)21-23-20(24-27-21)17-8-7-9-18(22)15-17/h7-9,15-16H,2-6,10-14H2,1H3
InChIKeyIECNDMDGNGYETM-UHFFFAOYSA-N
MW389.93 g/mol
LogP5.46
Rot. Bonds8

About 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one

1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one (PubChem CID 3589573) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
PubChem CID3589573
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1
InChIInChI=1S/C21H28ClN3O2/c1-2-3-4-5-6-10-19(26)25-13-11-16(12-14-25)21-23-20(24-27-21)17-8-7-9-18(22)15-17/h7-9,15-16H,2-6,10-14H2,1H3
InChIKeyIECNDMDGNGYETM-UHFFFAOYSA-N
XLogP5.46
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.93
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 5149726
1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 42760505
[6-[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-6-oxohexyl]azanium
CID 7289117
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]butan-1-one
CID 121095144
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]heptan-1-one
CID 42760296
1-[3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 42760280
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 4538481
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one?
The IUPAC name of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one (CID 3589573) is 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one?
The canonical SMILES for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1.
What is the InChIKey of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one?
The InChIKey is IECNDMDGNGYETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-2-3-4-5-6-10-19(26)25-13-11-16(12-14-25)21-23-20(24-27-21)17-8-7-9-18(22)15-17/h7-9,15-16H,2-6,10-14H2,1H3.
What are the key properties of 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one?
1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one has a molecular weight of 389.93 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]octan-1-one is sourced from PubChem (CID 3589573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).