N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C17H13N3O5 — CID 40959640

IUPACN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C17H13N3O5/c1-22-12-4-2-3-11(7-12)16-19-20-17(25-16)18-15(21)10-5-6-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyQMIICPLMFKKWES-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.73
Rot. Bonds4

About N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40959640) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID40959640
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC NameN-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C17H13N3O5/c1-22-12-4-2-3-11(7-12)16-19-20-17(25-16)18-15(21)10-5-6-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,20,21)
InChIKeyQMIICPLMFKKWES-UHFFFAOYSA-N
XLogP2.73
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959645
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110321850
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959775
N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 43977817
N-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16854742
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 4319364
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 45283573
2,5-dimethoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16848805
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 5050382

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 40959640) is N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is COc1cccc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QMIICPLMFKKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-22-12-4-2-3-11(7-12)16-19-20-17(25-16)18-15(21)10-5-6-13-14(8-10)24-9-23-13/h2-8H,9H2,1H3,(H,18,20,21).
What are the key properties of N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40959640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).