2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole

C30H14N10O3S — CID 141196735

IUPAC2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole
SMILESc1cnnc(-c2nc3cc(-c4nc5ccccc5o4)c(-c4noc5ccccc45)c(-c4csnn4)c3nc2-c2conn2)c1
InChIInChI=1S/C30H14N10O3S/c1-3-9-22-15(6-1)26(38-43-22)24-16(30-33-17-7-2-4-10-23(17)42-30)12-19-27(25(24)21-14-44-40-37-21)34-29(20-13-41-39-36-20)28(32-19)18-8-5-11-31-35-18/h1-14H
InChIKeyFPHBNKMHPCJNSF-UHFFFAOYSA-N
MW594.58 g/mol
LogP6.27
Rot. Bonds5

About 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole

2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole (PubChem CID 141196735) has the molecular formula C30H14N10O3S and a molecular weight of 594.58 g/mol. Its IUPAC name is 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole
PubChem CID141196735
Molecular FormulaC30H14N10O3S
Molecular Weight594.58 g/mol
Exact Mass594.10
IUPAC Name2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole
SMILESc1cnnc(-c2nc3cc(-c4nc5ccccc5o4)c(-c4noc5ccccc45)c(-c4csnn4)c3nc2-c2conn2)c1
InChIInChI=1S/C30H14N10O3S/c1-3-9-22-15(6-1)26(38-43-22)24-16(30-33-17-7-2-4-10-23(17)42-30)12-19-27(25(24)21-14-44-40-37-21)34-29(20-13-41-39-36-20)28(32-19)18-8-5-11-31-35-18/h1-14H
InChIKeyFPHBNKMHPCJNSF-UHFFFAOYSA-N
XLogP6.27
TPSA168.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole with MolForge

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Related Compounds

4-[2-(1H-indazol-3-yl)-5-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]oxadiazole
CID 141196749

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole (CID 141196735) is 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole is c1cnnc(-c2nc3cc(-c4nc5ccccc5o4)c(-c4noc5ccccc45)c(-c4csnn4)c3nc2-c2conn2)c1.
What is the InChIKey of 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole?
The InChIKey is FPHBNKMHPCJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N10O3S/c1-3-9-22-15(6-1)26(38-43-22)24-16(30-33-17-7-2-4-10-23(17)42-30)12-19-27(25(24)21-14-44-40-37-21)34-29(20-13-41-39-36-20)28(32-19)18-8-5-11-31-35-18/h1-14H.
What are the key properties of 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole?
2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole has a molecular weight of 594.58 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,2-benzoxazol-3-yl)-2-(oxadiazol-4-yl)-3-pyridazin-3-yl-8-(thiadiazol-4-yl)quinoxalin-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 141196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).