3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C26H28F3N5O3S — CID 68856064

About 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 68856064) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• PubChem CID: 68856064
• Molecular Formula: C26H28F3N5O3S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.19
• IUPAC Name: 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
• SMILES: CO[C@H](COc1ccc2sc(C)nc2c1)CN1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1
• InChI: InChI=1S/C26H28F3N5O3S/c1-17-30-22-13-20(7-8-23(22)38-17)36-16-21(35-2)14-33-9-11-34(12-10-33)15-24-31-25(37-32-24)18-3-5-19(6-4-18)26(27,28)29/h3-8,13,21H,9-12,14-16H2,1-2H3/t21-/m0/s1
• InChIKey: MEMHSSUPSMDUNI-NRFANRHFSA-N
• XLogP: 4.89
• TPSA: 76.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 68856064) is 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is CO[C@H](COc1ccc2sc(C)nc2c1)CN1CCN(Cc2noc(-c3ccc(C(F)(F)F)cc3)n2)CC1.

What is the InChIKey of 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

The InChIKey is MEMHSSUPSMDUNI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-17-30-22-13-20(7-8-23(22)38-17)36-16-21(35-2)14-33-9-11-34(12-10-33)15-24-31-25(37-32-24)18-3-5-19(6-4-18)26(27,28)29/h3-8,13,21H,9-12,14-16H2,1-2H3/t21-/m0/s1.

What are the key properties of 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?

3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 547.60 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-2-methoxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 68856064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).