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

C20H22N4O2 — CID 133482280

IUPAC3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCCN(c3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-25-18-10-8-17(9-11-18)23-12-5-13-24(15-14-23)20-21-19(26-22-20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyFSAQOFJYLPFKLG-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.46
Rot. Bonds4

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

3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 133482280) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
PubChem CID133482280
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CCCN(c3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-25-18-10-8-17(9-11-18)23-12-5-13-24(15-14-23)20-21-19(26-22-20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyFSAQOFJYLPFKLG-UHFFFAOYSA-N
XLogP3.46
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(6-methoxy-3-pyridinyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 138382647
3-[4-(3-methylbutyl)piperazin-1-yl]-5-phenyl-1,2,4-oxadiazole
CID 133482061
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-phenyl-1,2,4-oxadiazole
CID 50842971
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
5-phenyl-3-(4-pyridazin-3-ylpiperazin-1-yl)-1,2,4-oxadiazole
CID 133482718
1-(4-methoxyphenyl)piperidine
CID 10130315
(4-fluorophenyl)-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 133481811
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 110390931
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
CID 139599368
1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133482892

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole (CID 133482280) is 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole is COc1ccc(N2CCCN(c3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is FSAQOFJYLPFKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-25-18-10-8-17(9-11-18)23-12-5-13-24(15-14-23)20-21-19(26-22-20)16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole?
3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 350.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 133482280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).