methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate

C17H22N4O3 — CID 34552390

IUPACmethyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(Cc2nc(-c3ccccc3C)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-13-5-3-4-6-14(13)17-18-15(24-19-17)11-20-7-9-21(10-8-20)12-16(22)23-2/h3-6H,7-12H2,1-2H3
InChIKeyFNQNRYLSOZHMQE-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.34
Rot. Bonds5

About methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate

methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 34552390) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
PubChem CID34552390
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(Cc2nc(-c3ccccc3C)no2)CC1
InChIInChI=1S/C17H22N4O3/c1-13-5-3-4-6-14(13)17-18-15(24-19-17)11-20-7-9-21(10-8-20)12-16(22)23-2/h3-6H,7-12H2,1-2H3
InChIKeyFNQNRYLSOZHMQE-UHFFFAOYSA-N
XLogP1.34
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
N-(1-methoxypropan-2-yl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 43926789
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
N-(2-methoxyethyl)-6-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86941355
N-[2-(4-methoxyphenyl)ethyl]-2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 55627920
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 38139430
N-butyl-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38132566
N-(3,4-dimethoxyphenyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38116274
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate (CID 34552390) is methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate is COC(=O)CN1CCN(Cc2nc(-c3ccccc3C)no2)CC1.
What is the InChIKey of methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is FNQNRYLSOZHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-13-5-3-4-6-14(13)17-18-15(24-19-17)11-20-7-9-21(10-8-20)12-16(22)23-2/h3-6H,7-12H2,1-2H3.
What are the key properties of methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate?
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 330.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 34552390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).