1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C19H19N3O5 — CID 10948637

IUPAC1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C19H19N3O5/c1-10-6-12(4-5-14(10)20)18-21-22(11(2)23)19(27-18)13-7-15(24-3)17-16(8-13)25-9-26-17/h4-8,19H,9,20H2,1-3H3
InChIKeyXQNDTRBKUNNQHX-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.55
Rot. Bonds3

About 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 10948637) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID10948637
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc2c1OCO2
InChIInChI=1S/C19H19N3O5/c1-10-6-12(4-5-14(10)20)18-21-22(11(2)23)19(27-18)13-7-15(24-3)17-16(8-13)25-9-26-17/h4-8,19H,9,20H2,1-3H3
InChIKeyXQNDTRBKUNNQHX-UHFFFAOYSA-N
XLogP2.55
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 10948637) is 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc2c1OCO2.
What is the InChIKey of 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is XQNDTRBKUNNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-10-6-12(4-5-14(10)20)18-21-22(11(2)23)19(27-18)13-7-15(24-3)17-16(8-13)25-9-26-17/h4-8,19H,9,20H2,1-3H3.
What are the key properties of 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 369.38 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-3-methylphenyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 10948637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).