(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

C26H28F3N5O3S — CID 11757211

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 11757211) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 11757211
• Molecular Formula: C26H28F3N5O3S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.19
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)C[C@@H]3C)ccc2s1
• InChI: InChI=1S/C26H28F3N5O3S/c1-16-12-33(14-24-31-25(37-32-24)18-3-5-19(6-4-18)26(27,28)29)9-10-34(16)13-20(35)15-36-21-7-8-23-22(11-21)30-17(2)38-23/h3-8,11,16,20,35H,9-10,12-15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: AICXVAPPRIPRMH-OXJNMPFZSA-N
• XLogP: 4.62
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol (CID 11757211) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4noc(-c5ccc(C(F)(F)F)cc5)n4)C[C@@H]3C)ccc2s1.

What is the InChIKey of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?

The InChIKey is AICXVAPPRIPRMH-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H28F3N5O3S/c1-16-12-33(14-24-31-25(37-32-24)18-3-5-19(6-4-18)26(27,28)29)9-10-34(16)13-20(35)15-36-21-7-8-23-22(11-21)30-17(2)38-23/h3-8,11,16,20,35H,9-10,12-15H2,1-2H3/t16-,20+/m0/s1.

What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol?

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 547.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[(2S)-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11757211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).