2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole

C19H27N3O2 — CID 125419332

IUPAC2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole
SMILESCO[C@@H](c1ccccc1)c1nnc([C@@H](C)CN2CCCCCC2)o1
InChIInChI=1S/C19H27N3O2/c1-15(14-22-12-8-3-4-9-13-22)18-20-21-19(24-18)17(23-2)16-10-6-5-7-11-16/h5-7,10-11,15,17H,3-4,8-9,12-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyZKLDLMAUYJIXQK-RDJZCZTQSA-N
MW329.44 g/mol
LogP3.78
Rot. Bonds6

About 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole

2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole (PubChem CID 125419332) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole
PubChem CID125419332
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole
SMILESCO[C@@H](c1ccccc1)c1nnc([C@@H](C)CN2CCCCCC2)o1
InChIInChI=1S/C19H27N3O2/c1-15(14-22-12-8-3-4-9-13-22)18-20-21-19(24-18)17(23-2)16-10-6-5-7-11-16/h5-7,10-11,15,17H,3-4,8-9,12-14H2,1-2H3/t15-,17-/m0/s1
InChIKeyZKLDLMAUYJIXQK-RDJZCZTQSA-N
XLogP3.78
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 62098909
2-[methoxy(phenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 142316188
lithium 1-phenylethyl-(1-phenyl-2-piperidin-1-ylethyl)azanide
CID 132604880
(2S)-1-[(2S)-2-phenylpropoxy]-3-piperidin-1-ylpropan-2-ol
CID 7388824
4-[(2S)-2-phenylpropyl]morpholine
CID 757569
1-(2-phenylpropoxy)-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 2988766
1-[5-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62098753
2-[(S)-methoxy(phenyl)methyl]-5-[(2S,3S)-2-phenyloxolan-3-yl]-1,3,4-oxadiazole
CID 125419425
N,2-dimethyl-1-phenyl-3-piperidin-1-ylpropan-1-amine
CID 62618709
2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
CID 102953800
N-(2-methoxy-1-phenylethyl)-1-pyrrolidin-1-ylpropan-2-amine
CID 103464122
methanidyl-[(1R,2S)-2-methyl-1-phenyl-3-piperidin-1-ylpropyl]azanium
CID 87107185

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole (CID 125419332) is 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole is CO[C@@H](c1ccccc1)c1nnc([C@@H](C)CN2CCCCCC2)o1.
What is the InChIKey of 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is ZKLDLMAUYJIXQK-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15(14-22-12-8-3-4-9-13-22)18-20-21-19(24-18)17(23-2)16-10-6-5-7-11-16/h5-7,10-11,15,17H,3-4,8-9,12-14H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole?
2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 329.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(azepan-1-yl)propan-2-yl]-5-[(S)-methoxy(phenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 125419332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).