3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C18H24N4O3 — CID 78835844

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCCN(C)CC3)n2)cc1
InChIInChI=1S/C18H24N4O3/c1-21-10-3-11-22(13-12-21)17(23)9-8-16-19-18(20-25-16)14-4-6-15(24-2)7-5-14/h4-7H,3,8-13H2,1-2H3
InChIKeyDXYFREXPCFPJOH-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.84
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 78835844) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID78835844
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCCN(C)CC3)n2)cc1
InChIInChI=1S/C18H24N4O3/c1-21-10-3-11-22(13-12-21)17(23)9-8-16-19-18(20-25-16)14-4-6-15(24-2)7-5-14/h4-7H,3,8-13H2,1-2H3
InChIKeyDXYFREXPCFPJOH-UHFFFAOYSA-N
XLogP1.84
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53148661
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55660608
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119580091
3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119259197
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956
2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 46472970
2-[4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55494206
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 9303326

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 78835844) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCCN(C)CC3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is DXYFREXPCFPJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21-10-3-11-22(13-12-21)17(23)9-8-16-19-18(20-25-16)14-4-6-15(24-2)7-5-14/h4-7H,3,8-13H2,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 344.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 78835844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).