1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide

C32H20N6O4 — CID 162660153

IUPAC1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)n1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C32H20N6O4/c39-29(37-27-13-5-9-23(33-27)31-35-21-7-1-3-11-25(21)41-31)19-15-17-20(18-16-19)30(40)38-28-14-6-10-24(34-28)32-36-22-8-2-4-12-26(22)42-32/h1-18H,(H,33,37,39)(H,34,38,40)
InChIKeyXGFYEQOMVJHPHH-UHFFFAOYSA-N
MW552.55 g/mol
LogP6.60
Rot. Bonds6

About 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide (PubChem CID 162660153) has the molecular formula C32H20N6O4 and a molecular weight of 552.55 g/mol. Its IUPAC name is 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide
PubChem CID162660153
Molecular FormulaC32H20N6O4
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3o2)n1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)n2)cc1
InChIInChI=1S/C32H20N6O4/c39-29(37-27-13-5-9-23(33-27)31-35-21-7-1-3-11-25(21)41-31)19-15-17-20(18-16-19)30(40)38-28-14-6-10-24(34-28)32-36-22-8-2-4-12-26(22)42-32/h1-18H,(H,33,37,39)(H,34,38,40)
InChIKeyXGFYEQOMVJHPHH-UHFFFAOYSA-N
XLogP6.60
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide (CID 162660153) is 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide is O=C(Nc1cccc(-c2nc3ccccc3o2)n1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)n2)cc1.
What is the InChIKey of 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide?
The InChIKey is XGFYEQOMVJHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N6O4/c39-29(37-27-13-5-9-23(33-27)31-35-21-7-1-3-11-25(21)41-31)19-15-17-20(18-16-19)30(40)38-28-14-6-10-24(34-28)32-36-22-8-2-4-12-26(22)42-32/h1-18H,(H,33,37,39)(H,34,38,40).
What are the key properties of 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide has a molecular weight of 552.55 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 162660153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).