2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole

C32H18N8O2 — CID 58480023

IUPAC2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
SMILESc1cncc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6o5)nc(-c5cccc6nccnc56)n4)c3)o2)c1
InChIInChI=1S/C32H18N8O2/c1-2-12-27-23(10-1)38-32(41-27)26-17-25(36-29(37-26)22-9-4-11-24-28(22)35-15-14-34-24)19-6-3-7-20(16-19)30-39-40-31(42-30)21-8-5-13-33-18-21/h1-18H
InChIKeyVYTJLIHWUYNBKB-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.67
Rot. Bonds5

About 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole

2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole (PubChem CID 58480023) has the molecular formula C32H18N8O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
PubChem CID58480023
Molecular FormulaC32H18N8O2
Molecular Weight546.55 g/mol
Exact Mass546.16
IUPAC Name2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
SMILESc1cncc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6o5)nc(-c5cccc6nccnc56)n4)c3)o2)c1
InChIInChI=1S/C32H18N8O2/c1-2-12-27-23(10-1)38-32(41-27)26-17-25(36-29(37-26)22-9-4-11-24-28(22)35-15-14-34-24)19-6-3-7-20(16-19)30-39-40-31(42-30)21-8-5-13-33-18-21/h1-18H
InChIKeyVYTJLIHWUYNBKB-UHFFFAOYSA-N
XLogP6.67
TPSA129.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole (CID 58480023) is 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole is c1cncc(-c2nnc(-c3cccc(-c4cc(-c5nc6ccccc6o5)nc(-c5cccc6nccnc56)n4)c3)o2)c1.
What is the InChIKey of 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?
The InChIKey is VYTJLIHWUYNBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O2/c1-2-12-27-23(10-1)38-32(41-27)26-17-25(36-29(37-26)22-9-4-11-24-28(22)35-15-14-34-24)19-6-3-7-20(16-19)30-39-40-31(42-30)21-8-5-13-33-18-21/h1-18H.
What are the key properties of 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole?
2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole has a molecular weight of 546.55 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 58480023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).