4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole

C18H12N12O2S3 — CID 141012333

About 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole

4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole (PubChem CID 141012333) has the molecular formula C18H12N12O2S3 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole
• PubChem CID: 141012333
• Molecular Formula: C18H12N12O2S3
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.04
• IUPAC Name: 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole
• SMILES: c1cc(S2(c3ccsn3)(c3ncco3)(c3nccs3)N=NC(c3conn3)=C2c2cn[nH]n2)[nH]n1
• InChI: InChI=1S/C18H12N12O2S3/c1-3-21-25-13(1)35(14-2-7-34-27-14,17-19-4-6-31-17,18-20-5-8-33-18)16(11-9-22-28-23-11)15(26-30-35)12-10-32-29-24-12/h1-10H,(H,21,25)(H,22,23,28)
• InChIKey: FIVIKTFNIKSYAH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 185.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole (CID 141012333) is 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole.

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

The canonical SMILES for 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole is c1cc(S2(c3ccsn3)(c3ncco3)(c3nccs3)N=NC(c3conn3)=C2c2cn[nH]n2)[nH]n1.

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

The InChIKey is FIVIKTFNIKSYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N12O2S3/c1-3-21-25-13(1)35(14-2-7-34-27-14,17-19-4-6-31-17,18-20-5-8-33-18)16(11-9-22-28-23-11)15(26-30-35)12-10-32-29-24-12/h1-10H,(H,21,25)(H,22,23,28).

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

4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole has a molecular weight of 524.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,3-oxazol-2-yl)-1-(1H-pyrazol-5-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)thiadiazol-4-yl]oxadiazole is sourced from PubChem (CID 141012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).