N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

C18H17N3O5 — CID 20910067

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C18H17N3O5/c1-22-12-4-6-14(23-2)13(10-12)17-20-18(26-21-17)19-11-3-5-15-16(9-11)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyMOLIDLVZOJGUHR-UHFFFAOYSA-N
MW355.35 g/mol
LogP3.27
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 20910067) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID20910067
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C18H17N3O5/c1-22-12-4-6-14(23-2)13(10-12)17-20-18(26-21-17)19-11-3-5-15-16(9-11)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyMOLIDLVZOJGUHR-UHFFFAOYSA-N
XLogP3.27
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 20910067) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is COc1ccc(OC)c(-c2noc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is MOLIDLVZOJGUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-22-12-4-6-14(23-2)13(10-12)17-20-18(26-21-17)19-11-3-5-15-16(9-11)25-8-7-24-15/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 355.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 20910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).