5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid

C21H23N5O7 — CID 71784024

IUPAC5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESCCOc1ccc(CN2CC(c3nc(-c4cnccn4)no3)C2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H21N5O3.C2H2O4/c1-3-26-16-5-4-13(8-17(16)25-2)10-24-11-14(12-24)19-22-18(23-27-19)15-9-20-6-7-21-15;3-1(4)2(5)6/h4-9,14H,3,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySRYOTNSGVYULFN-UHFFFAOYSA-N
MW457.44 g/mol
LogP1.69
Rot. Bonds7

About 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid

5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid (PubChem CID 71784024) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid
PubChem CID71784024
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid
SMILESCCOc1ccc(CN2CC(c3nc(-c4cnccn4)no3)C2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C19H21N5O3.C2H2O4/c1-3-26-16-5-4-13(8-17(16)25-2)10-24-11-14(12-24)19-22-18(23-27-19)15-9-20-6-7-21-15;3-1(4)2(5)6/h4-9,14H,3,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySRYOTNSGVYULFN-UHFFFAOYSA-N
XLogP1.69
TPSA161.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid (CID 71784024) is 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid is CCOc1ccc(CN2CC(c3nc(-c4cnccn4)no3)C2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid?
The InChIKey is SRYOTNSGVYULFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3.C2H2O4/c1-3-26-16-5-4-13(8-17(16)25-2)10-24-11-14(12-24)19-22-18(23-27-19)15-9-20-6-7-21-15;3-1(4)2(5)6/h4-9,14H,3,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid?
5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid has a molecular weight of 457.44 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-ethoxy-3-methoxyphenyl)methyl]azetidin-3-yl]-3-pyrazin-2-yl-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 71784024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).