(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one

C24H27N3O3 — CID 7414308

IUPAC(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCCC[C@@H]1c1nc(-c2cccc(OC)c2)no1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-3-20(17-10-5-4-6-11-17)24(28)27-15-8-7-14-21(27)23-25-22(26-30-23)18-12-9-13-19(16-18)29-2/h4-6,9-13,16,20-21H,3,7-8,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyCKNNXSWIXIQROJ-LEWJYISDSA-N
MW405.50 g/mol
LogP4.99
Rot. Bonds6

About (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one

(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one (PubChem CID 7414308) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
PubChem CID7414308
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCCC[C@@H]1c1nc(-c2cccc(OC)c2)no1)c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-3-20(17-10-5-4-6-11-17)24(28)27-15-8-7-14-21(27)23-25-22(26-30-23)18-12-9-13-19(16-18)29-2/h4-6,9-13,16,20-21H,3,7-8,14-15H2,1-2H3/t20-,21+/m0/s1
InChIKeyCKNNXSWIXIQROJ-LEWJYISDSA-N
XLogP4.99
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone
CID 7249274
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 5041524
1-[(2S)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 7356627
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 42765295
(2S)-1-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 7338284
(2R)-N-tert-butyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7238978
(2S)-N-cyclohexyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7364645
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 42761005
N-ethyl-N-[2-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 42767319
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
N-cyclopentyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039423
(2R)-N-(2,6-dimethylphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7295898

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one (CID 7414308) is (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCCC[C@@H]1c1nc(-c2cccc(OC)c2)no1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?
The InChIKey is CKNNXSWIXIQROJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-20(17-10-5-4-6-11-17)24(28)27-15-8-7-14-21(27)23-25-22(26-30-23)18-12-9-13-19(16-18)29-2/h4-6,9-13,16,20-21H,3,7-8,14-15H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one has a molecular weight of 405.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 7414308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).