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

C17H23N3O2 — CID 94447514

IUPAC2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2nnc(C)o2)cc1
InChIInChI=1S/C17H23N3O2/c1-13-18-19-17(22-13)12-20-11-5-3-4-6-16(20)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYKXAQUGKMRLMHH-INIZCTEOSA-N
MW301.39 g/mol
LogP3.50
Rot. Bonds4

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

2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 94447514) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID94447514
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCCCCN2Cc2nnc(C)o2)cc1
InChIInChI=1S/C17H23N3O2/c1-13-18-19-17(22-13)12-20-11-5-3-4-6-16(20)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m0/s1
InChIKeyYKXAQUGKMRLMHH-INIZCTEOSA-N
XLogP3.50
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 40855326
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 56914593
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
CID 92878226
2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
CID 18288296
2-(1,5-dimethylpyrrol-2-yl)-5-[[(2R)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95730501
3-(furan-3-yl)-5-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95326732
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
5-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-pyrazole
CID 124591281

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 94447514) is 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is COc1ccc([C@@H]2CCCCCN2Cc2nnc(C)o2)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is YKXAQUGKMRLMHH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-18-19-17(22-13)12-20-11-5-3-4-6-16(20)14-7-9-15(21-2)10-8-14/h7-10,16H,3-6,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 301.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 94447514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).