N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine

C22H19N5O3 — CID 5147157

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
SMILESc1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H19N5O3/c1-2-4-18(24-14-15-7-9-23-10-8-15)17(3-1)21-26-27-22(30-21)25-16-5-6-19-20(13-16)29-12-11-28-19/h1-10,13,24H,11-12,14H2,(H,25,27)
InChIKeyIQVQCEHRAJVTIU-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.26
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 5147157) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID5147157
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine
SMILESc1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1
InChIInChI=1S/C22H19N5O3/c1-2-4-18(24-14-15-7-9-23-10-8-15)17(3-1)21-26-27-22(30-21)25-16-5-6-19-20(13-16)29-12-11-28-19/h1-10,13,24H,11-12,14H2,(H,25,27)
InChIKeyIQVQCEHRAJVTIU-UHFFFAOYSA-N
XLogP4.26
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
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)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine (CID 5147157) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine is c1ccc(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c(NCc2ccncc2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is IQVQCEHRAJVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-2-4-18(24-14-15-7-9-23-10-8-15)17(3-1)21-26-27-22(30-21)25-16-5-6-19-20(13-16)29-12-11-28-19/h1-10,13,24H,11-12,14H2,(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 401.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 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)-5-[2-(pyridin-4-ylmethylamino)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 5147157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).