[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C21H28N4O4 — CID 42541245

IUPAC[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCCC4)CC3)n2)cc1OC
InChIInChI=1S/C21H28N4O4/c1-27-17-6-5-16(13-18(17)28-2)20-22-19(29-23-20)14-24-11-7-15(8-12-24)21(26)25-9-3-4-10-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyFAHRNQCBPRAMTR-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.59
Rot. Bonds6

About [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42541245) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42541245
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(-c2noc(CN3CCC(C(=O)N4CCCC4)CC3)n2)cc1OC
InChIInChI=1S/C21H28N4O4/c1-27-17-6-5-16(13-18(17)28-2)20-22-19(29-23-20)14-24-11-7-15(8-12-24)21(26)25-9-3-4-10-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3
InChIKeyFAHRNQCBPRAMTR-UHFFFAOYSA-N
XLogP2.59
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 26773043
ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 38150337
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 38150583
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38150575
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
N-(3,4-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922837
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43927604
[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 38148884
N-[3-(azepan-1-yl)propyl]-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922951
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 42541245) is [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(-c2noc(CN3CCC(C(=O)N4CCCC4)CC3)n2)cc1OC.
What is the InChIKey of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FAHRNQCBPRAMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-27-17-6-5-16(13-18(17)28-2)20-22-19(29-23-20)14-24-11-7-15(8-12-24)21(26)25-9-3-4-10-25/h5-6,13,15H,3-4,7-12,14H2,1-2H3.
What are the key properties of [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 400.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42541245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).