4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole

C25H16N12O2S2 — CID 141048954

About 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole

4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole (PubChem CID 141048954) has the molecular formula C25H16N12O2S2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole.

Molecular Properties

• Compound Name: 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole
• PubChem CID: 141048954
• Molecular Formula: C25H16N12O2S2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.10
• IUPAC Name: 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole
• SMILES: c1c[nH]c(C2(c3conn3)C(c3cn[nH]n3)=C(c3ncc[nH]3)C(c3ccsn3)=C(c3nccs3)N2c2ccon2)c1
• InChI: InChI=1S/C25H16N12O2S2/c1-2-16(26-5-1)25(17-13-39-36-32-17)21(15-12-30-35-31-15)20(23-27-6-7-28-23)19(14-4-10-41-34-14)22(24-29-8-11-40-24)37(25)18-3-9-38-33-18/h1-13,26H,(H,27,28)(H,30,31,35)
• InChIKey: BBFRPCJXNFQPHV-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 180.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole?

The IUPAC name of 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole (CID 141048954) is 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole.

What is the SMILES notation for 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole?

The canonical SMILES for 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole is c1c[nH]c(C2(c3conn3)C(c3cn[nH]n3)=C(c3ncc[nH]3)C(c3ccsn3)=C(c3nccs3)N2c2ccon2)c1.

What is the InChIKey of 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole?

The InChIKey is BBFRPCJXNFQPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N12O2S2/c1-2-16(26-5-1)25(17-13-39-36-32-17)21(15-12-30-35-31-15)20(23-27-6-7-28-23)19(14-4-10-41-34-14)22(24-29-8-11-40-24)37(25)18-3-9-38-33-18/h1-13,26H,(H,27,28)(H,30,31,35).

What are the key properties of 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole?

4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole has a molecular weight of 580.62 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole is sourced from PubChem (CID 141048954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).