(5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one

C20H18F4N4O4S2 — CID 178006188

About (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one

(5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one (PubChem CID 178006188) has the molecular formula C20H18F4N4O4S2 and a molecular weight of 518.51 g/mol. Its IUPAC name is (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one
• PubChem CID: 178006188
• Molecular Formula: C20H18F4N4O4S2
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.07
• IUPAC Name: (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one
• SMILES: O=C1COC[C@H](c2nc(-c3sc4c(O[C@@H]5CCNC[C@@H]5F)cccc4c3SC(F)(F)F)no2)N1
• InChI: InChI=1S/C20H18F4N4O4S2/c21-10-6-25-5-4-12(10)31-13-3-1-2-9-15(13)33-17(16(9)34-20(22,23)24)18-27-19(32-28-18)11-7-30-8-14(29)26-11/h1-3,10-12,25H,4-8H2,(H,26,29)/t10-,11+,12+/m0/s1
• InChIKey: YNGDULJSKPFLJT-QJPTWQEYSA-N
• XLogP: 3.83
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one?

The IUPAC name of (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one (CID 178006188) is (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one.

What is the SMILES notation for (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one?

The canonical SMILES for (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one is O=C1COC[C@H](c2nc(-c3sc4c(O[C@@H]5CCNC[C@@H]5F)cccc4c3SC(F)(F)F)no2)N1.

What is the InChIKey of (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one?

The InChIKey is YNGDULJSKPFLJT-QJPTWQEYSA-N. The full InChI is InChI=1S/C20H18F4N4O4S2/c21-10-6-25-5-4-12(10)31-13-3-1-2-9-15(13)33-17(16(9)34-20(22,23)24)18-27-19(32-28-18)11-7-30-8-14(29)26-11/h1-3,10-12,25H,4-8H2,(H,26,29)/t10-,11+,12+/m0/s1.

What are the key properties of (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one?

(5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one has a molecular weight of 518.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one is sourced from PubChem (CID 178006188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).