3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole

C23H28N4O — CID 4685200

IUPAC3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCCc1ccc(CN2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H28N4O/c1-2-19-9-11-20(12-10-19)17-26-13-6-14-27(16-15-26)18-22-24-23(28-25-22)21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-18H2,1H3
InChIKeyOGZZAQMWBDFJPM-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.01
Rot. Bonds6

About 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole

3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 4685200) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID4685200
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
SMILESCCc1ccc(CN2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H28N4O/c1-2-19-9-11-20(12-10-19)17-26-13-6-14-27(16-15-26)18-22-24-23(28-25-22)21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-18H2,1H3
InChIKeyOGZZAQMWBDFJPM-UHFFFAOYSA-N
XLogP4.01
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

[2-methyl-1-oxo-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]propan-2-yl]urea
CID 23760732
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
N-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 62545982
3-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
CID 115874108
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]ethane-1,2-diol
CID 137340212
(3S)-3-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
CID 95713854
(3-methylthiophen-2-yl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061262
4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3727973
(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-ol
CID 78963265
5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
CID 53182061

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole (CID 4685200) is 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is CCc1ccc(CN2CCCN(Cc3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is OGZZAQMWBDFJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-2-19-9-11-20(12-10-19)17-26-13-6-14-27(16-15-26)18-22-24-23(28-25-22)21-7-4-3-5-8-21/h3-5,7-12H,2,6,13-18H2,1H3.
What are the key properties of 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole?
3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 376.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-ethylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 4685200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).