5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate

C20H23N8O4S2- — CID 131999142

About 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate

5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate (PubChem CID 131999142) has the molecular formula C20H23N8O4S2- and a molecular weight of 503.59 g/mol. Its IUPAC name is 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate.

Molecular Properties

• Compound Name: 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate
• PubChem CID: 131999142
• Molecular Formula: C20H23N8O4S2-
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.13
• IUPAC Name: 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3nn4cc(-c5cnc(S(=O)[O-])nc5)nc4s3)CC2)n1
• InChI: InChI=1S/C20H24N8O4S2/c1-11(2)16-24-18(32-26-16)27-6-4-13(5-7-27)12(3)31-20-25-28-10-15(23-19(28)33-20)14-8-21-17(22-9-14)34(29)30/h8-13H,4-7H2,1-3H3,(H,29,30)/p-1
• InChIKey: ISPCCCWIVHBNAS-UHFFFAOYSA-M
• XLogP: 2.68
• TPSA: 147.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate?

The IUPAC name of 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate (CID 131999142) is 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate.

What is the SMILES notation for 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate?

The canonical SMILES for 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate is CC(C)c1noc(N2CCC(C(C)Oc3nn4cc(-c5cnc(S(=O)[O-])nc5)nc4s3)CC2)n1.

What is the InChIKey of 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate?

The InChIKey is ISPCCCWIVHBNAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N8O4S2/c1-11(2)16-24-18(32-26-16)27-6-4-13(5-7-27)12(3)31-20-25-28-10-15(23-19(28)33-20)14-8-21-17(22-9-14)34(29)30/h8-13H,4-7H2,1-3H3,(H,29,30)/p-1.

What are the key properties of 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate?

5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate has a molecular weight of 503.59 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]pyrimidine-2-sulfinate is sourced from PubChem (CID 131999142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).