5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C23H21F4N5O4S2 — CID 57414095

About 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 57414095) has the molecular formula C23H21F4N5O4S2 and a molecular weight of 571.58 g/mol. Its IUPAC name is 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 57414095
• Molecular Formula: C23H21F4N5O4S2
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.10
• IUPAC Name: 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
• SMILES: CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(=O)(=O)C(F)(F)F)cc5F)csc34)CC2)n1
• InChI: InChI=1S/C23H21F4N5O4S2/c1-12(2)20-30-22(36-31-20)32-7-5-13(6-8-32)35-21-19-18(28-11-29-21)16(10-37-19)15-4-3-14(9-17(15)24)38(33,34)23(25,26)27/h3-4,9-13H,5-8H2,1-2H3
• InChIKey: SOWJVZVNLYHQOJ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 111.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 57414095) is 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC(Oc3ncnc4c(-c5ccc(S(=O)(=O)C(F)(F)F)cc5F)csc34)CC2)n1.

What is the InChIKey of 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is SOWJVZVNLYHQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O4S2/c1-12(2)20-30-22(36-31-20)32-7-5-13(6-8-32)35-21-19-18(28-11-29-21)16(10-37-19)15-4-3-14(9-17(15)24)38(33,34)23(25,26)27/h3-4,9-13H,5-8H2,1-2H3.

What are the key properties of 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?

5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 571.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[7-[2-fluoro-4-(trifluoromethylsulfonyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 57414095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).