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

C24H32F3N5O3S — CID 69427447

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol (PubChem CID 69427447) has the molecular formula C24H32F3N5O3S and a molecular weight of 527.61 g/mol. Its IUPAC name is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 69427447
• Molecular Formula: C24H32F3N5O3S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.22
• IUPAC Name: (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4n[nH]c(C(F)(F)F)c4C)CC3)ccc2s1
• InChI: InChI=1S/C24H32F3N5O3S/c1-16-22(24(25,26)27)29-30-23(16)34-12-4-3-7-31-8-10-32(11-9-31)14-18(33)15-35-19-5-6-21-20(13-19)28-17(2)36-21/h5-6,13,18,33H,3-4,7-12,14-15H2,1-2H3,(H,29,30)/t18-/m1/s1
• InChIKey: OIDPLYUAMWATLL-GOSISDBHSA-N
• XLogP: 3.87
• TPSA: 86.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol (CID 69427447) is (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol.

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

The canonical SMILES for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol is Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4n[nH]c(C(F)(F)F)c4C)CC3)ccc2s1.

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

The InChIKey is OIDPLYUAMWATLL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32F3N5O3S/c1-16-22(24(25,26)27)29-30-23(16)34-12-4-3-7-31-8-10-32(11-9-31)14-18(33)15-35-19-5-6-21-20(13-19)28-17(2)36-21/h5-6,13,18,33H,3-4,7-12,14-15H2,1-2H3,(H,29,30)/t18-/m1/s1.

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

(2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol has a molecular weight of 527.61 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2-methyl-1,3-benzothiazol-5-yl)oxy]-3-[4-[4-[[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]butyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 69427447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).