[4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate

C23H21F3N5O4S2- — CID 146315229

About [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate

[4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate (PubChem CID 146315229) has the molecular formula C23H21F3N5O4S2- and a molecular weight of 552.58 g/mol. Its IUPAC name is [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
• PubChem CID: 146315229
• Molecular Formula: C23H21F3N5O4S2-
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.10
• IUPAC Name: [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate
• SMILES: CC(Oc1nc2ccc(-c3ccc(CS(=O)[O-])cc3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1
• InChI: InChI=1S/C23H22F3N5O4S2/c1-13(15-8-10-31(11-9-15)21-29-20(30-35-21)23(24,25)26)34-22-28-18-7-6-17(27-19(18)36-22)16-4-2-14(3-5-16)12-37(32)33/h2-7,13,15H,8-12H2,1H3,(H,32,33)/p-1
• InChIKey: DAEOIZBFCOGFGL-UHFFFAOYSA-M
• XLogP: 4.82
• TPSA: 117.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
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-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?

The IUPAC name of [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate (CID 146315229) is [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate.

What is the SMILES notation for [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?

The canonical SMILES for [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate is CC(Oc1nc2ccc(-c3ccc(CS(=O)[O-])cc3)nc2s1)C1CCN(c2nc(C(F)(F)F)no2)CC1.

What is the InChIKey of [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?

The InChIKey is DAEOIZBFCOGFGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22F3N5O4S2/c1-13(15-8-10-31(11-9-15)21-29-20(30-35-21)23(24,25)26)34-22-28-18-7-6-17(27-19(18)36-22)16-4-2-14(3-5-16)12-37(32)33/h2-7,13,15H,8-12H2,1H3,(H,32,33)/p-1.

What are the key properties of [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate?

[4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate has a molecular weight of 552.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 146315229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).