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

C25H26F3N5O4S — CID 21027553

About (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (PubChem CID 21027553) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 21027553
• Molecular Formula: C25H26F3N5O4S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.17
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)CC3)ccc2s1
• InChI: InChI=1S/C25H26F3N5O4S/c1-16-29-21-12-20(6-7-22(21)38-16)35-15-18(34)13-32-8-10-33(11-9-32)14-23-30-24(31-37-23)17-2-4-19(5-3-17)36-25(26,27)28/h2-7,12,18,34H,8-11,13-15H2,1H3/t18-/m1/s1
• InChIKey: PYJWWFQOCUNLTA-GOSISDBHSA-N
• XLogP: 4.11
• TPSA: 96.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol (CID 21027553) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(Cc4nc(-c5ccc(OC(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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol?

The InChIKey is PYJWWFQOCUNLTA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-16-29-21-12-20(6-7-22(21)38-16)35-15-18(34)13-32-8-10-33(11-9-32)14-23-30-24(31-37-23)17-2-4-19(5-3-17)36-25(26,27)28/h2-7,12,18,34H,8-11,13-15H2,1H3/t18-/m1/s1.

What are the key properties of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 549.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 21027553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).