(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone

C22H22ClN3O3 — CID 7249274

IUPAC(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone
SMILESCOc1cccc(-c2noc([C@H]3CCCCN3C(=O)[C@H](Cl)c3ccccc3)n2)c1
InChIInChI=1S/C22H22ClN3O3/c1-28-17-11-7-10-16(14-17)20-24-21(29-25-20)18-12-5-6-13-26(18)22(27)19(23)15-8-3-2-4-9-15/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyMLEQFQPQHDQHFH-RTBURBONSA-N
MW411.89 g/mol
LogP4.78
Rot. Bonds5

About (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone

(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 7249274) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID7249274
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone
SMILESCOc1cccc(-c2noc([C@H]3CCCCN3C(=O)[C@H](Cl)c3ccccc3)n2)c1
InChIInChI=1S/C22H22ClN3O3/c1-28-17-11-7-10-16(14-17)20-24-21(29-25-20)18-12-5-6-13-26(18)22(27)19(23)15-8-3-2-4-9-15/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyMLEQFQPQHDQHFH-RTBURBONSA-N
XLogP4.78
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 7414308
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
(2S)-N-cyclohexyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7364645
(2R)-N-tert-butyl-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7238978
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
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 42761005
1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 3903345
N-(2,4-dimethoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 4665590
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
CID 7216498
N-(3-chloro-4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone (CID 7249274) is (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone is COc1cccc(-c2noc([C@H]3CCCCN3C(=O)[C@H](Cl)c3ccccc3)n2)c1.
What is the InChIKey of (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is MLEQFQPQHDQHFH-RTBURBONSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-28-17-11-7-10-16(14-17)20-24-21(29-25-20)18-12-5-6-13-26(18)22(27)19(23)15-8-3-2-4-9-15/h2-4,7-11,14,18-19H,5-6,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone?
(2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 411.89 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 7249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).