4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole

C27H18N12O3S — CID 141422634

About 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole

4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole (PubChem CID 141422634) has the molecular formula C27H18N12O3S and a molecular weight of 590.59 g/mol. Its IUPAC name is 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole
• PubChem CID: 141422634
• Molecular Formula: C27H18N12O3S
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.13
• IUPAC Name: 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole
• SMILES: c1cnc(N2C(c3cccnn3)(c3ncco3)C(c3ccon3)N(c3cccs3)C2(c2cnccn2)c2conn2)nc1
• InChI: InChI=1S/C27H18N12O3S/c1-4-19(34-33-9-1)26(24-30-12-14-40-24)23(18-6-13-41-36-18)38(22-5-2-15-43-22)27(21-17-42-37-35-21,20-16-28-10-11-29-20)39(26)25-31-7-3-8-32-25/h1-17,23H
• InChIKey: QOKFQNLERZAOAJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 174.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole?

The IUPAC name of 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole (CID 141422634) is 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole.

What is the SMILES notation for 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole?

The canonical SMILES for 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole is c1cnc(N2C(c3cccnn3)(c3ncco3)C(c3ccon3)N(c3cccs3)C2(c2cnccn2)c2conn2)nc1.

What is the InChIKey of 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole?

The InChIKey is QOKFQNLERZAOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N12O3S/c1-4-19(34-33-9-1)26(24-30-12-14-40-24)23(18-6-13-41-36-18)38(22-5-2-15-43-22)27(21-17-42-37-35-21,20-16-28-10-11-29-20)39(26)25-31-7-3-8-32-25/h1-17,23H.

What are the key properties of 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole?

4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole has a molecular weight of 590.59 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-3-pyrimidin-2-yl-1-thiophen-2-ylimidazolidin-2-yl]oxadiazole is sourced from PubChem (CID 141422634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).