3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one

C20H29N5O3 — CID 119954126

IUPAC3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOC(C)c1noc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)n1
InChIInChI=1S/C20H29N5O3/c1-3-27-15(2)20-22-18(28-23-20)14-24-9-11-25(12-10-24)19(26)13-17(21)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14,21H2,1-2H3
InChIKeyVBVLSTDGNQWCLT-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.90
Rot. Bonds8

About 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one

3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 119954126) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID119954126
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCCOC(C)c1noc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)n1
InChIInChI=1S/C20H29N5O3/c1-3-27-15(2)20-22-18(28-23-20)14-24-9-11-25(12-10-24)19(26)13-17(21)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14,21H2,1-2H3
InChIKeyVBVLSTDGNQWCLT-UHFFFAOYSA-N
XLogP1.90
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119896128
(2S)-2-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119896131
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119896112
3-(1-ethoxyethyl)-5-[[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 166210681
[(1S,3S)-3-aminocyclopentyl]-[4-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 125147274
3-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982913
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 136528767
[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119896103
(2S)-2-[4-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)acetamide
CID 96519889
1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 111434599
3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 97029336
[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-2-ylmethanone;dihydrochloride
CID 119896150

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 119954126) is 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one is CCOC(C)c1noc(CN2CCN(C(=O)CC(N)c3ccccc3)CC2)n1.
What is the InChIKey of 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VBVLSTDGNQWCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-3-27-15(2)20-22-18(28-23-20)14-24-9-11-25(12-10-24)19(26)13-17(21)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14,21H2,1-2H3.
What are the key properties of 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one?
3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 387.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 119954126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).