methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate

C17H19N3O5 — CID 164628809

IUPACmethyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCCC[C@H](O)C3=O)n2)cc1
InChIInChI=1S/C17H19N3O5/c1-24-17(23)12-7-5-11(6-8-12)15-18-14(25-19-15)10-20-9-3-2-4-13(21)16(20)22/h5-8,13,21H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyAUCMCMAAHYWZHU-ZDUSSCGKSA-N
MW345.36 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 164628809) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID164628809
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namemethyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(CN3CCCC[C@H](O)C3=O)n2)cc1
InChIInChI=1S/C17H19N3O5/c1-24-17(23)12-7-5-11(6-8-12)15-18-14(25-19-15)10-20-9-3-2-4-13(21)16(20)22/h5-8,13,21H,2-4,9-10H2,1H3/t13-/m0/s1
InChIKeyAUCMCMAAHYWZHU-ZDUSSCGKSA-N
XLogP1.40
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
ethyl (2S)-1-[[3-(4-methoxycarbonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-2-carboxylate
CID 42395418
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
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
methyl 4-[5-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 26319599
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
1-[[3-[(5-bromo-2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-hydroxyazepan-2-one
CID 138045399
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 42542228
3-(oxoboranylmethylideneamino)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azepan-2-one
CID 23556691
dimethyl 5-[[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43931717
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-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 164628809) is methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(CN3CCCC[C@H](O)C3=O)n2)cc1.
What is the InChIKey of methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is AUCMCMAAHYWZHU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-24-17(23)12-7-5-11(6-8-12)15-18-14(25-19-15)10-20-9-3-2-4-13(21)16(20)22/h5-8,13,21H,2-4,9-10H2,1H3/t13-/m0/s1.
What are the key properties of methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 345.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[[(3S)-3-hydroxy-2-oxoazepan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 164628809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).