4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one

C22H25F3N6O2S2 — CID 178006300

About 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one

4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one (PubChem CID 178006300) has the molecular formula C22H25F3N6O2S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
• PubChem CID: 178006300
• Molecular Formula: C22H25F3N6O2S2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.14
• IUPAC Name: 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
• SMILES: CC(C)N1CCC(Nc2cccc3c(SC(F)(F)F)c(-c4noc(C5CNC(=O)N5)n4)sc23)CC1
• InChI: InChI=1S/C22H25F3N6O2S2/c1-11(2)31-8-6-12(7-9-31)27-14-5-3-4-13-16(14)34-18(17(13)35-22(23,24)25)19-29-20(33-30-19)15-10-26-21(32)28-15/h3-5,11-12,15,27H,6-10H2,1-2H3,(H2,26,28,32)
• InChIKey: OJIYFYYESGEEAL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 95.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?

The IUPAC name of 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one (CID 178006300) is 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one.

What is the SMILES notation for 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?

The canonical SMILES for 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one is CC(C)N1CCC(Nc2cccc3c(SC(F)(F)F)c(-c4noc(C5CNC(=O)N5)n4)sc23)CC1.

What is the InChIKey of 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?

The InChIKey is OJIYFYYESGEEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2S2/c1-11(2)31-8-6-12(7-9-31)27-14-5-3-4-13-16(14)34-18(17(13)35-22(23,24)25)19-29-20(33-30-19)15-10-26-21(32)28-15/h3-5,11-12,15,27H,6-10H2,1-2H3,(H2,26,28,32).

What are the key properties of 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?

4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one has a molecular weight of 526.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one is sourced from PubChem (CID 178006300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).