methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

C18H23N3O3 — CID 42244095

IUPACmethyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCCCCCC3)n2)cc1
InChIInChI=1S/C18H23N3O3/c1-23-18(22)15-9-7-14(8-10-15)17-19-16(24-20-17)13-21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-13H2,1H3
InChIKeyUZQRMEVKILIDLJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 42244095) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID42244095
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCCCCCC3)n2)cc1
InChIInChI=1S/C18H23N3O3/c1-23-18(22)15-9-7-14(8-10-15)17-19-16(24-20-17)13-21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-13H2,1H3
InChIKeyUZQRMEVKILIDLJ-UHFFFAOYSA-N
XLogP3.29
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 164628809
methyl 4-[5-[(3-acetamidopyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 56905703
methyl 4-[5-[[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133111475
3-(3,4-dimethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 2980841
ethyl (2S)-1-[[3-(4-methoxycarbonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 42395418
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24534604
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 42542228
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 957363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate (CID 42244095) is methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN3CCCCCCC3)n2)cc1.
What is the InChIKey of methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UZQRMEVKILIDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-18(22)15-9-7-14(8-10-15)17-19-16(24-20-17)13-21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-13H2,1H3.
What are the key properties of methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 329.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 42244095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).