(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide

C20H28N4O5 — CID 92901481

IUPAC(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1
InChIInChI=1S/C20H28N4O5/c1-26-10-8-21-20(25)15-5-4-9-24(12-15)13-18-22-19(23-29-18)14-6-7-16(27-2)17(11-14)28-3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyXMEYVKZLVLWFSG-HNNXBMFYSA-N
MW404.47 g/mol
LogP1.73
Rot. Bonds9

About (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide

(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 92901481) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID92901481
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1
InChIInChI=1S/C20H28N4O5/c1-26-10-8-21-20(25)15-5-4-9-24(12-15)13-18-22-19(23-29-18)14-6-7-16(27-2)17(11-14)28-3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyXMEYVKZLVLWFSG-HNNXBMFYSA-N
XLogP1.73
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 26772854
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(dimethylamino)propyl]piperidine-3-carboxamide
CID 43931320
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26772872
(3R)-N-cyclopentyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 26772896
N-butan-2-yl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931140
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 26772913
N-(4-acetamidophenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931254
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43929100
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 43931365
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 26773029
N-(3-chloro-4-methoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 20873249

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 92901481) is (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C1.
What is the InChIKey of (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is XMEYVKZLVLWFSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-26-10-8-21-20(25)15-5-4-9-24(12-15)13-18-22-19(23-29-18)14-6-7-16(27-2)17(11-14)28-3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92901481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).