1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one

C16H17BrClN3O2 — CID 3648910

IUPAC1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCCC(c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C16H17BrClN3O2/c1-10(18)16(22)21-8-2-3-12(9-21)15-19-14(20-23-15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyCTSBFWJDPIFLEP-UHFFFAOYSA-N
MW398.69 g/mol
LogP3.83
Rot. Bonds3

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

1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one (PubChem CID 3648910) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one
PubChem CID3648910
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCCC(c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C16H17BrClN3O2/c1-10(18)16(22)21-8-2-3-12(9-21)15-19-14(20-23-15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3
InChIKeyCTSBFWJDPIFLEP-UHFFFAOYSA-N
XLogP3.83
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 3483132
[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3975771
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
2-ethyl-1-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1453889
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
(2S)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119314828
2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 3225938
2-phenyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
CID 42760576
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one (CID 3648910) is 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one is CC(Cl)C(=O)N1CCCC(c2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one?
The InChIKey is CTSBFWJDPIFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c1-10(18)16(22)21-8-2-3-12(9-21)15-19-14(20-23-15)11-4-6-13(17)7-5-11/h4-7,10,12H,2-3,8-9H2,1H3.
What are the key properties of 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one?
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one has a molecular weight of 398.69 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 3648910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).