N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine

C16H13N3O4 — CID 53299061

IUPACN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1cccc(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H13N3O4/c1-20-12-4-2-3-10(7-12)15-18-16(23-19-15)17-11-5-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeySWRXJBCEOINYFT-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine

N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 53299061) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
PubChem CID53299061
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1cccc(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C16H13N3O4/c1-20-12-4-2-3-10(7-12)15-18-16(23-19-15)17-11-5-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18,19)
InChIKeySWRXJBCEOINYFT-UHFFFAOYSA-N
XLogP3.22
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 20952666
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CID 71686708
CID 71686708
CID 71686710
CID 71686710
CID 3244219
CID 3244219
CID 16031474
CID 16031474
CID 20910067
CID 20910067
CID 20910074
CID 20910074
CID 20952673
CID 20952673
CID 53299062
CID 53299062
CID 71686714
CID 71686714

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine (CID 53299061) is N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine is COc1cccc(-c2noc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is SWRXJBCEOINYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-20-12-4-2-3-10(7-12)15-18-16(23-19-15)17-11-5-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine?
N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 311.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 53299061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).