[4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid

C24H28N6O4S2 — CID 146315244

About [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid

[4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid (PubChem CID 146315244) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid
• PubChem CID: 146315244
• Molecular Formula: C24H28N6O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.16
• IUPAC Name: [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid
• SMILES: CC(C)c1noc(N2CCC(C(C)Oc3nc4ncc(-c5ccc(CS(=O)O)cc5)nc4s3)CC2)n1
• InChI: InChI=1S/C24H28N6O4S2/c1-14(2)20-27-23(34-29-20)30-10-8-17(9-11-30)15(3)33-24-28-21-22(35-24)26-19(12-25-21)18-6-4-16(5-7-18)13-36(31)32/h4-7,12,14-15,17H,8-11,13H2,1-3H3,(H,31,32)
• InChIKey: HDXZRHSUQZAWRY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 127.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid?

The IUPAC name of [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid (CID 146315244) is [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid.

What is the SMILES notation for [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid?

The canonical SMILES for [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid is CC(C)c1noc(N2CCC(C(C)Oc3nc4ncc(-c5ccc(CS(=O)O)cc5)nc4s3)CC2)n1.

What is the InChIKey of [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid?

The InChIKey is HDXZRHSUQZAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-14(2)20-27-23(34-29-20)30-10-8-17(9-11-30)15(3)33-24-28-21-22(35-24)26-19(12-25-21)18-6-4-16(5-7-18)13-36(31)32/h4-7,12,14-15,17H,8-11,13H2,1-3H3,(H,31,32).

What are the key properties of [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid?

[4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid has a molecular weight of 528.66 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-6-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 146315244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).