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

C22H17N5O5 — CID 53324303

IUPACN-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H17N5O5/c1-2-15(20(23-7-1)24-10-13-3-5-16-18(8-13)30-11-28-16)21-26-27-22(32-21)25-14-4-6-17-19(9-14)31-12-29-17/h1-9H,10-12H2,(H,23,24)(H,25,27)
InChIKeyXUAUAOWPEHFUBI-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.94
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53324303) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID53324303
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C22H17N5O5/c1-2-15(20(23-7-1)24-10-13-3-5-16-18(8-13)30-11-28-16)21-26-27-22(32-21)25-14-4-6-17-19(9-14)31-12-29-17/h1-9H,10-12H2,(H,23,24)(H,25,27)
InChIKeyXUAUAOWPEHFUBI-UHFFFAOYSA-N
XLogP3.94
TPSA112.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 53324303) is N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is XUAUAOWPEHFUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-2-15(20(23-7-1)24-10-13-3-5-16-18(8-13)30-11-28-16)21-26-27-22(32-21)25-14-4-6-17-19(9-14)31-12-29-17/h1-9H,10-12H2,(H,23,24)(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 431.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[2-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53324303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).