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

C21H18N6O3 — CID 11258149

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C21H18N6O3/c1-3-14(12-22-7-1)13-24-19-16(4-2-8-23-19)20-26-27-21(30-20)25-15-5-6-17-18(11-15)29-10-9-28-17/h1-8,11-12H,9-10,13H2,(H,23,24)(H,25,27)
InChIKeyXINWQRHEYTZCMW-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.65
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 11258149) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID11258149
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESc1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C21H18N6O3/c1-3-14(12-22-7-1)13-24-19-16(4-2-8-23-19)20-26-27-21(30-20)25-15-5-6-17-18(11-15)29-10-9-28-17/h1-8,11-12H,9-10,13H2,(H,23,24)(H,25,27)
InChIKeyXINWQRHEYTZCMW-UHFFFAOYSA-N
XLogP3.65
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 11258149) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is c1cncc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is XINWQRHEYTZCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-3-14(12-22-7-1)13-24-19-16(4-2-8-23-19)20-26-27-21(30-20)25-15-5-6-17-18(11-15)29-10-9-28-17/h1-8,11-12H,9-10,13H2,(H,23,24)(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 402.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(pyridin-3-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).