N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine

C21H17N5O3 — CID 5147155

IUPACN-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
SMILESc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1
InChIInChI=1S/C21H17N5O3/c1-2-4-17(23-12-14-7-9-22-10-8-14)16(3-1)20-25-26-21(29-20)24-15-5-6-18-19(11-15)28-13-27-18/h1-11,23H,12-13H2,(H,24,26)
InChIKeyWDODXHIHBXLMFI-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine

N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 5147155) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID5147155
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
SMILESc1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1
InChIInChI=1S/C21H17N5O3/c1-2-4-17(23-12-14-7-9-22-10-8-14)16(3-1)20-25-26-21(29-20)24-15-5-6-18-19(11-15)28-13-27-18/h1-11,23H,12-13H2,(H,24,26)
InChIKeyWDODXHIHBXLMFI-UHFFFAOYSA-N
XLogP4.22
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine (CID 5147155) is N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine is c1ccc(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c(NCc2ccncc2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is WDODXHIHBXLMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-2-4-17(23-12-14-7-9-22-10-8-14)16(3-1)20-25-26-21(29-20)24-15-5-6-18-19(11-15)28-13-27-18/h1-11,23H,12-13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 387.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 5147155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).