5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

C15H28N4O2 — CID 95332951

IUPAC5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOCCN1CCN([C@@H](C)c2nc(C)no2)C[C@@H]1CC
InChIInChI=1S/C15H28N4O2/c1-5-14-11-19(8-7-18(14)9-10-20-6-2)12(3)15-16-13(4)17-21-15/h12,14H,5-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyVGHPIHGAJPZZMI-JSGCOSHPSA-N
MW296.42 g/mol
LogP1.87
Rot. Bonds7

About 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 95332951) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID95332951
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Name5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOCCN1CCN([C@@H](C)c2nc(C)no2)C[C@@H]1CC
InChIInChI=1S/C15H28N4O2/c1-5-14-11-19(8-7-18(14)9-10-20-6-2)12(3)15-16-13(4)17-21-15/h12,14H,5-11H2,1-4H3/t12-,14-/m0/s1
InChIKeyVGHPIHGAJPZZMI-JSGCOSHPSA-N
XLogP1.87
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 95332951) is 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is CCOCCN1CCN([C@@H](C)c2nc(C)no2)C[C@@H]1CC.
What is the InChIKey of 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is VGHPIHGAJPZZMI-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-5-14-11-19(8-7-18(14)9-10-20-6-2)12(3)15-16-13(4)17-21-15/h12,14H,5-11H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 296.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 95332951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).