4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C21H31N5O4 — CID 86903928

IUPAC4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(CC)CC(=O)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C21H31N5O4/c1-3-23(4-2)16-19(28)25-12-10-24(11-13-25)14-18(27)15-26-20(22-30-21(26)29)17-8-6-5-7-9-17/h5-9,18,27H,3-4,10-16H2,1-2H3
InChIKeyZOMYGZWKSDDCLT-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.35
Rot. Bonds9

About 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903928) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903928
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(CC)CC(=O)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C21H31N5O4/c1-3-23(4-2)16-19(28)25-12-10-24(11-13-25)14-18(27)15-26-20(22-30-21(26)29)17-8-6-5-7-9-17/h5-9,18,27H,3-4,10-16H2,1-2H3
InChIKeyZOMYGZWKSDDCLT-UHFFFAOYSA-N
XLogP0.35
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

4-[3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903923
4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903781
N-butyl-1-[2-hydroxy-3-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)propyl]-N-methylpiperidine-4-carboxamide
CID 86903873
4-[3-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111930101
4-[3-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903950
4-[2-hydroxy-3-(2-methylmorpholin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111104453
4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 95149826
4-[3-(4,5-dimethylimidazol-1-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111123300
4-[2-hydroxy-3-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 75512218
4-[3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903779
4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 111452484
4-[2-hydroxy-3-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 86903919

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903928) is 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CCN(CC)CC(=O)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1.
What is the InChIKey of 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is ZOMYGZWKSDDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-3-23(4-2)16-19(28)25-12-10-24(11-13-25)14-18(27)15-26-20(22-30-21(26)29)17-8-6-5-7-9-17/h5-9,18,27H,3-4,10-16H2,1-2H3.
What are the key properties of 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 417.51 g/mol, XLogP of 0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).