[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone

C22H29N3O4 — CID 86265842

IUPAC[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCC(Cc3nc(C4CC4)no3)C2)cc1OCC
InChIInChI=1S/C22H29N3O4/c1-3-27-18-10-9-17(13-19(18)28-4-2)22(26)25-11-5-6-15(14-25)12-20-23-21(24-29-20)16-7-8-16/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3
InChIKeyLUXNRHXWNKLKCL-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.84
Rot. Bonds8

About [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone

[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone (PubChem CID 86265842) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
PubChem CID86265842
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCCC(Cc3nc(C4CC4)no3)C2)cc1OCC
InChIInChI=1S/C22H29N3O4/c1-3-27-18-10-9-17(13-19(18)28-4-2)22(26)25-11-5-6-15(14-25)12-20-23-21(24-29-20)16-7-8-16/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3
InChIKeyLUXNRHXWNKLKCL-UHFFFAOYSA-N
XLogP3.84
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone with MolForge

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Related Compounds

[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 90641486
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 90641474
1,3-benzothiazol-6-yl-[(3R)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99992556
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90641504
4-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 99992702
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(3-fluorophenyl)-[3-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 91918934
(5-bromofuran-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 90641539
3-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-8-methoxychromen-2-one
CID 90641579
(4-bromothiophen-2-yl)-[(3S)-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 99992933
(5-chlorothiophen-2-yl)-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
CID 86265873
tert-butyl 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90641592

Frequently Asked Questions

What is the IUPAC name of [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone?
The IUPAC name of [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone (CID 86265842) is [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCCC(Cc3nc(C4CC4)no3)C2)cc1OCC.
What is the InChIKey of [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone?
The InChIKey is LUXNRHXWNKLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-27-18-10-9-17(13-19(18)28-4-2)22(26)25-11-5-6-15(14-25)12-20-23-21(24-29-20)16-7-8-16/h9-10,13,15-16H,3-8,11-12,14H2,1-2H3.
What are the key properties of [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone?
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone has a molecular weight of 399.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 86265842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).