[5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid

C23H26N6O4S2 — CID 146315249

About [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid

[5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid (PubChem CID 146315249) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid
• PubChem CID: 146315249
• Molecular Formula: C23H26N6O4S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.15
• IUPAC Name: [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid
• SMILES: CC(C)c1noc(N2CCC(COc3nc4ccc(-c5ccc(CS(=O)O)nc5)nc4s3)CC2)n1
• InChI: InChI=1S/C23H26N6O4S2/c1-14(2)20-27-22(33-28-20)29-9-7-15(8-10-29)12-32-23-26-19-6-5-18(25-21(19)34-23)16-3-4-17(24-11-16)13-35(30)31/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,30,31)
• InChIKey: SCDHKUVWQVVDRE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 127.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.28
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 [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid?

The IUPAC name of [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid (CID 146315249) is [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid.

What is the SMILES notation for [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid?

The canonical SMILES for [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid is CC(C)c1noc(N2CCC(COc3nc4ccc(-c5ccc(CS(=O)O)nc5)nc4s3)CC2)n1.

What is the InChIKey of [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid?

The InChIKey is SCDHKUVWQVVDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-14(2)20-27-22(33-28-20)29-9-7-15(8-10-29)12-32-23-26-19-6-5-18(25-21(19)34-23)16-3-4-17(24-11-16)13-35(30)31/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,30,31).

What are the key properties of [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid?

[5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid has a molecular weight of 514.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-pyridinyl]methanesulfinic acid is sourced from PubChem (CID 146315249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).