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

C18H22ClN3O2 — CID 812533

IUPAC1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)10-16(23)22-9-3-4-14(11-22)18-20-17(21-24-18)13-5-7-15(19)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyRTJYOESOTMJYKP-AWEZNQCLSA-N
MW347.85 g/mol
LogP4.14
Rot. Bonds4

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

1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 812533) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID812533
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)10-16(23)22-9-3-4-14(11-22)18-20-17(21-24-18)13-5-7-15(19)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3/t14-/m0/s1
InChIKeyRTJYOESOTMJYKP-AWEZNQCLSA-N
XLogP4.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 119314824
4-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one;hydrochloride
CID 120562038
1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methoxyethanone
CID 812534
(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838
[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 3294167
1-[(3S)-3-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 52516749
1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
6-amino-1-[(3R)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7440074
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
(2S)-2-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propanamide
CID 95154548
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 119768486

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 812533) is 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RTJYOESOTMJYKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(2)10-16(23)22-9-3-4-14(11-22)18-20-17(21-24-18)13-5-7-15(19)8-6-13/h5-8,12,14H,3-4,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one?
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 347.85 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 812533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).