2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid

C19H19N5O6S — CID 71783690

IUPAC2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CC(c2nc(Cc3ccccc3)no2)C1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C17H17N5O2S.C2H2O4/c23-15(20-17-18-6-7-25-17)11-22-9-13(10-22)16-19-14(21-24-16)8-12-4-2-1-3-5-12;3-1(4)2(5)6/h1-7,13H,8-11H2,(H,18,20,23);(H,3,4)(H,5,6)
InChIKeyBILYEDMLBFTXCO-UHFFFAOYSA-N
MW445.46 g/mol
LogP1.31
Rot. Bonds6

About 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid

2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid (PubChem CID 71783690) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid
PubChem CID71783690
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid
SMILESO=C(CN1CC(c2nc(Cc3ccccc3)no2)C1)Nc1nccs1.O=C(O)C(=O)O
InChIInChI=1S/C17H17N5O2S.C2H2O4/c23-15(20-17-18-6-7-25-17)11-22-9-13(10-22)16-19-14(21-24-16)8-12-4-2-1-3-5-12;3-1(4)2(5)6/h1-7,13H,8-11H2,(H,18,20,23);(H,3,4)(H,5,6)
InChIKeyBILYEDMLBFTXCO-UHFFFAOYSA-N
XLogP1.31
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid?
The IUPAC name of 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid (CID 71783690) is 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid?
The canonical SMILES for 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid is O=C(CN1CC(c2nc(Cc3ccccc3)no2)C1)Nc1nccs1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid?
The InChIKey is BILYEDMLBFTXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C2H2O4/c23-15(20-17-18-6-7-25-17)11-22-9-13(10-22)16-19-14(21-24-16)8-12-4-2-1-3-5-12;3-1(4)2(5)6/h1-7,13H,8-11H2,(H,18,20,23);(H,3,4)(H,5,6).
What are the key properties of 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid?
2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid has a molecular weight of 445.46 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 71783690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).