N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O7 — CID 16821623

IUPACN-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7/c1-25-14-8-11(9-15(26-2)17(14)27-3)19-22-23-20(30-19)21-18(24)16-10-28-12-6-4-5-7-13(12)29-16/h4-9,16H,10H2,1-3H3,(H,21,23,24)
InChIKeyWYGJHKRCZRRAOS-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.54
Rot. Bonds6

About N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 16821623) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID16821623
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC NameN-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7/c1-25-14-8-11(9-15(26-2)17(14)27-3)19-22-23-20(30-19)21-18(24)16-10-28-12-6-4-5-7-13(12)29-16/h4-9,16H,10H2,1-3H3,(H,21,23,24)
InChIKeyWYGJHKRCZRRAOS-UHFFFAOYSA-N
XLogP2.54
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43976751
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821917
N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44922070
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
(3S)-N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2104594
2-(1,3-dioxoisoindol-2-yl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 16821605
3,4-dimethoxy-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7533120
1-(benzenesulfonyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidine-3-carboxamide
CID 16828917
N-[5-(phenylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44921482
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7533132

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 16821623) is N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(-c2nnc(NC(=O)C3COc4ccccc4O3)o2)cc(OC)c1OC.
What is the InChIKey of N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WYGJHKRCZRRAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-25-14-8-11(9-15(26-2)17(14)27-3)19-22-23-20(30-19)21-18(24)16-10-28-12-6-4-5-7-13(12)29-16/h4-9,16H,10H2,1-3H3,(H,21,23,24).
What are the key properties of N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 413.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 16821623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).