4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole

C22H16N16O3S — CID 141072062

About 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole

4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole (PubChem CID 141072062) has the molecular formula C22H16N16O3S and a molecular weight of 584.55 g/mol. Its IUPAC name is 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole
• PubChem CID: 141072062
• Molecular Formula: C22H16N16O3S
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.13
• IUPAC Name: 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole
• SMILES: c1ccc(S2(c3conn3)(c3ncccn3)(c3nn[nH]n3)C(c3ncco3)=C(c3ccon3)NN2c2cn[nH]n2)nc1
• InChI: InChI=1S/C22H16N16O3S/c1-2-6-23-16(4-1)42(17-13-41-37-29-17,22-30-35-36-31-22,21-25-7-3-8-26-21)19(20-24-9-11-39-20)18(14-5-10-40-33-14)32-38(42)15-12-27-34-28-15/h1-13,32H,(H,27,28,34)(H,30,31,35,36)
• InChIKey: NMCNXPHDOVOKAS-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 240.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole?

The IUPAC name of 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole (CID 141072062) is 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole.

What is the SMILES notation for 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole?

The canonical SMILES for 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole is c1ccc(S2(c3conn3)(c3ncccn3)(c3nn[nH]n3)C(c3ncco3)=C(c3ccon3)NN2c2cn[nH]n2)nc1.

What is the InChIKey of 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole?

The InChIKey is NMCNXPHDOVOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N16O3S/c1-2-6-23-16(4-1)42(17-13-41-37-29-17,22-30-35-36-31-22,21-25-7-3-8-26-21)19(20-24-9-11-39-20)18(14-5-10-40-33-14)32-38(42)15-12-27-34-28-15/h1-13,32H,(H,27,28,34)(H,30,31,35,36).

What are the key properties of 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole?

4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole has a molecular weight of 584.55 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-1-(2H-tetrazol-5-yl)-2-(2H-triazol-4-yl)-3H-thiadiazol-1-yl]oxadiazole is sourced from PubChem (CID 141072062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).