2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C22H31N5O4 — CID 46472970

IUPAC2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCCN(CC(=O)N(C)C)CC3)n2)cc1
InChIInChI=1S/C22H31N5O4/c1-4-30-18-8-6-17(7-9-18)22-23-19(31-24-22)10-11-20(28)27-13-5-12-26(14-15-27)16-21(29)25(2)3/h6-9H,4-5,10-16H2,1-3H3
InChIKeyXWALJFDOIOLBMB-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.69
Rot. Bonds8

About 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 46472970) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID46472970
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCCN(CC(=O)N(C)C)CC3)n2)cc1
InChIInChI=1S/C22H31N5O4/c1-4-30-18-8-6-17(7-9-18)22-23-19(31-24-22)10-11-20(28)27-13-5-12-26(14-15-27)16-21(29)25(2)3/h6-9H,4-5,10-16H2,1-3H3
InChIKeyXWALJFDOIOLBMB-UHFFFAOYSA-N
XLogP1.69
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
N,N-dimethyl-2-[4-[3-(3-propyl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 55642320
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 129469084
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 43056964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 46472970) is 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CCOc1ccc(-c2noc(CCC(=O)N3CCCN(CC(=O)N(C)C)CC3)n2)cc1.
What is the InChIKey of 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is XWALJFDOIOLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-4-30-18-8-6-17(7-9-18)22-23-19(31-24-22)10-11-20(28)27-13-5-12-26(14-15-27)16-21(29)25(2)3/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 429.52 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 46472970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).