4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid

C18H23N3O8S — CID 656078

IUPAC4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCOc1ccccc1OCc1nnc(SCCN2CCOCC2)o1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O4S.C2H2O4/c1-20-13-4-2-3-5-14(13)22-12-15-17-18-16(23-15)24-11-8-19-6-9-21-10-7-19;3-1(4)2(5)6/h2-5H,6-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyBZJYIKZFRMVCCP-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.24
Rot. Bonds8

About 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid

4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 656078) has the molecular formula C18H23N3O8S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID656078
Molecular FormulaC18H23N3O8S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCOc1ccccc1OCc1nnc(SCCN2CCOCC2)o1.O=C(O)C(=O)O
InChIInChI=1S/C16H21N3O4S.C2H2O4/c1-20-13-4-2-3-5-14(13)22-12-15-17-18-16(23-15)24-11-8-19-6-9-21-10-7-19;3-1(4)2(5)6/h2-5H,6-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyBZJYIKZFRMVCCP-UHFFFAOYSA-N
XLogP1.24
TPSA144.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.24
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 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 656078) is 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid is COc1ccccc1OCc1nnc(SCCN2CCOCC2)o1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is BZJYIKZFRMVCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S.C2H2O4/c1-20-13-4-2-3-5-14(13)22-12-15-17-18-16(23-15)24-11-8-19-6-9-21-10-7-19;3-1(4)2(5)6/h2-5H,6-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 441.46 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 656078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).