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

C25H26F3N5O3S — CID 21027554

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21027554) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 21027554
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)ccc2s1
• InChI: InChI=1S/C25H26F3N5O3S/c1-16-29-21-12-20(6-7-22(21)37-16)35-15-19(34)13-32-8-10-33(11-9-32)14-23-30-24(31-36-23)17-2-4-18(5-3-17)25(26,27)28/h2-7,12,19,34H,8-11,13-15H2,1H3/t19-/m1/s1
• InChIKey: OZSCWIMSAIWZJM-LJQANCHMSA-N
• XLogP: 4.23
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.23
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-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (CID 21027554) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-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-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(C(F)(F)F)cc5)no4)CC3)ccc2s1.

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

The InChIKey is OZSCWIMSAIWZJM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-16-29-21-12-20(6-7-22(21)37-16)35-15-19(34)13-32-8-10-33(11-9-32)14-23-30-24(31-36-23)17-2-4-18(5-3-17)25(26,27)28/h2-7,12,19,34H,8-11,13-15H2,1H3/t19-/m1/s1.

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 533.58 g/mol, XLogP of 4.23, 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-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21027554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).