(5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C21H20F5N5O2S2 — CID 178006132

About (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

(5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 178006132) has the molecular formula C21H20F5N5O2S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• PubChem CID: 178006132
• Molecular Formula: C21H20F5N5O2S2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.10
• IUPAC Name: (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
• SMILES: CN1CCC(F)(F)[C@H](Nc2cccc3c(SC(F)(F)F)c(-c4noc([C@H]5CCC(=O)N5)n4)sc23)C1
• InChI: InChI=1S/C21H20F5N5O2S2/c1-31-8-7-20(22,23)13(9-31)27-11-4-2-3-10-15(11)34-17(16(10)35-21(24,25)26)18-29-19(33-30-18)12-5-6-14(32)28-12/h2-4,12-13,27H,5-9H2,1H3,(H,28,32)/t12-,13-/m1/s1
• InChIKey: TXGWSDUPXUNJRT-CHWSQXEVSA-N
• XLogP: 5.27
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 178006132) is (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CN1CCC(F)(F)[C@H](Nc2cccc3c(SC(F)(F)F)c(-c4noc([C@H]5CCC(=O)N5)n4)sc23)C1.

What is the InChIKey of (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

The InChIKey is TXGWSDUPXUNJRT-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H20F5N5O2S2/c1-31-8-7-20(22,23)13(9-31)27-11-4-2-3-10-15(11)34-17(16(10)35-21(24,25)26)18-29-19(33-30-18)12-5-6-14(32)28-12/h2-4,12-13,27H,5-9H2,1H3,(H,28,32)/t12-,13-/m1/s1.

What are the key properties of (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?

(5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 533.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 178006132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).