N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

C22H19N5O3 — CID 23644896

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H19N5O3/c1-2-17(18(24-9-1)5-3-15-7-10-23-11-8-15)21-26-27-22(30-21)25-13-16-4-6-19-20(12-16)29-14-28-19/h1-2,4,6-12H,3,5,13-14H2,(H,25,27)
InChIKeyVBWJHDNMLSZEGW-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.65
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 23644896) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID23644896
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H19N5O3/c1-2-17(18(24-9-1)5-3-15-7-10-23-11-8-15)21-26-27-22(30-21)25-13-16-4-6-19-20(12-16)29-14-28-19/h1-2,4,6-12H,3,5,13-14H2,(H,25,27)
InChIKeyVBWJHDNMLSZEGW-UHFFFAOYSA-N
XLogP3.65
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 23644896) is N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is c1cnc(CCc2ccncc2)c(-c2nnc(NCc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VBWJHDNMLSZEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-2-17(18(24-9-1)5-3-15-7-10-23-11-8-15)21-26-27-22(30-21)25-13-16-4-6-19-20(12-16)29-14-28-19/h1-2,4,6-12H,3,5,13-14H2,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 401.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[2-(2-pyridin-4-ylethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 23644896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).