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

C24H28F3N3O3S — CID 11443330

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol (PubChem CID 11443330) has the molecular formula C24H28F3N3O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 11443330
• Molecular Formula: C24H28F3N3O3S
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.18
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1
• InChI: InChI=1S/C24H28F3N3O3S/c1-17-28-22-14-21(6-7-23(22)34-17)33-16-19(31)15-30-10-8-29(9-11-30)12-13-32-20-4-2-18(3-5-20)24(25,26)27/h2-7,14,19,31H,8-13,15-16H2,1H3/t19-/m1/s1
• InChIKey: PXXCLIPMCDDJJV-LJQANCHMSA-N
• XLogP: 4.06
• TPSA: 58.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol (CID 11443330) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCOc4ccc(C(F)(F)F)cc4)CC3)ccc2s1.

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

The InChIKey is PXXCLIPMCDDJJV-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28F3N3O3S/c1-17-28-22-14-21(6-7-23(22)34-17)33-16-19(31)15-30-10-8-29(9-11-30)12-13-32-20-4-2-18(3-5-20)24(25,26)27/h2-7,14,19,31H,8-13,15-16H2,1H3/t19-/m1/s1.

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol has a molecular weight of 495.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 11443330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).