4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole

C21H14N12O2S2 — CID 173181808

About 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole

4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole (PubChem CID 173181808) has the molecular formula C21H14N12O2S2 and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole
• PubChem CID: 173181808
• Molecular Formula: C21H14N12O2S2
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.08
• IUPAC Name: 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole
• SMILES: c1cnnc(C2=C(c3ncc[nH]3)C(c3ccsn3)N(c3conn3)C(c3csnn3)N2c2ccon2)c1
• InChI: InChI=1S/C21H14N12O2S2/c1-2-12(25-24-5-1)18-17(20-22-6-7-23-20)19(13-4-9-36-29-13)33(16-10-35-30-27-16)21(14-11-37-31-26-14)32(18)15-3-8-34-28-15/h1-11,19,21H,(H,22,23)
• InChIKey: MGDCGVKSISRQNK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 164.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole (CID 173181808) is 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole.

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

The canonical SMILES for 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole is c1cnnc(C2=C(c3ncc[nH]3)C(c3ccsn3)N(c3conn3)C(c3csnn3)N2c2ccon2)c1.

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

The InChIKey is MGDCGVKSISRQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N12O2S2/c1-2-12(25-24-5-1)18-17(20-22-6-7-23-20)19(13-4-9-36-29-13)33(16-10-35-30-27-16)21(14-11-37-31-26-14)32(18)15-3-8-34-28-15/h1-11,19,21H,(H,22,23).

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

4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole has a molecular weight of 530.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-6-pyridazin-3-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-2,4-dihydropyrimidin-3-yl]oxadiazole is sourced from PubChem (CID 173181808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).