2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid

C27H35N3O6S — CID 11489435

About 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid

2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid (PubChem CID 11489435) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
• PubChem CID: 11489435
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4ccc(OCC(=O)O)cc4)CC3)ccc2s1
• InChI: InChI=1S/C27H35N3O6S/c1-20-28-25-16-24(8-9-26(25)37-20)35-18-21(31)17-30-13-11-29(12-14-30)10-2-3-15-34-22-4-6-23(7-5-22)36-19-27(32)33/h4-9,16,21,31H,2-3,10-15,17-19H2,1H3,(H,32,33)/t21-/m1/s1
• InChIKey: AVKGTRLAKUPION-OAQYLSRUSA-N
• XLogP: 3.28
• TPSA: 104.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid?

The IUPAC name of 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid (CID 11489435) is 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid is Cc1nc2cc(OC[C@H](O)CN3CCN(CCCCOc4ccc(OCC(=O)O)cc4)CC3)ccc2s1.

What is the InChIKey of 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid?

The InChIKey is AVKGTRLAKUPION-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-20-28-25-16-24(8-9-26(25)37-20)35-18-21(31)17-30-13-11-29(12-14-30)10-2-3-15-34-22-4-6-23(7-5-22)36-19-27(32)33/h4-9,16,21,31H,2-3,10-15,17-19H2,1H3,(H,32,33)/t21-/m1/s1.

What are the key properties of 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid?

2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid has a molecular weight of 529.66 g/mol, XLogP of 3.28, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]butoxy]phenoxy]acetic acid is sourced from PubChem (CID 11489435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).