5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C22H26FN7O4S2 — CID 137489422

About 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 137489422) has the molecular formula C22H26FN7O4S2 and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 137489422
• Molecular Formula: C22H26FN7O4S2
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.15
• IUPAC Name: 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)nc5F)nc4s3)CC2)n1
• InChI: InChI=1S/C22H26FN7O4S2/c1-12(2)19-26-20(34-28-19)29-9-7-14(8-10-29)13(3)33-22-27-30-11-16(24-21(30)35-22)15-5-6-17(25-18(15)23)36(4,31)32/h5-6,11-14H,7-10H2,1-4H3
• InChIKey: BMFGXJULHXBGSS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 137489422) is 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(C(C)Oc3nn4cc(-c5ccc(S(C)(=O)=O)nc5F)nc4s3)CC2)n1.

What is the InChIKey of 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is BMFGXJULHXBGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O4S2/c1-12(2)19-26-20(34-28-19)29-9-7-14(8-10-29)13(3)33-22-27-30-11-16(24-21(30)35-22)15-5-6-17(25-18(15)23)36(4,31)32/h5-6,11-14H,7-10H2,1-4H3.

What are the key properties of 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 535.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[6-(2-fluoro-6-methylsulfonyl-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]oxyethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 137489422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).