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

C16H23N5O2 — CID 97029336

IUPAC3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(CN2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C16H23N5O2/c1-3-22-13(2)16-18-15(23-19-16)12-20-8-10-21(11-9-20)14-4-6-17-7-5-14/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyXBXUTUVZBWGMBZ-ZDUSSCGKSA-N
MW317.39 g/mol
LogP1.88
Rot. Bonds6

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

3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 97029336) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID97029336
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCO[C@@H](C)c1noc(CN2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C16H23N5O2/c1-3-22-13(2)16-18-15(23-19-16)12-20-8-10-21(11-9-20)14-4-6-17-7-5-14/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1
InChIKeyXBXUTUVZBWGMBZ-ZDUSSCGKSA-N
XLogP1.88
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 97029336) is 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is CCO[C@@H](C)c1noc(CN2CCN(c3ccncc3)CC2)n1.
What is the InChIKey of 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is XBXUTUVZBWGMBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-22-13(2)16-18-15(23-19-16)12-20-8-10-21(11-9-20)14-4-6-17-7-5-14/h4-7,13H,3,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 317.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxyethyl]-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97029336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).