tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate

C44H48N4O5S — CID 18616287

About tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate

tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate (PubChem CID 18616287) has the molecular formula C44H48N4O5S and a molecular weight of 744.96 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate
• PubChem CID: 18616287
• Molecular Formula: C44H48N4O5S
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.33
• IUPAC Name: tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCc1cc(CCc2ccccc2OCCN2CCN(c3nsc4ccccc34)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C44H48N4O5S/c1-44(2,3)53-40(49)19-17-32-28-31(29-33(30-32)20-21-48-42(50)35-11-5-6-12-36(35)43(48)51)16-18-34-10-4-8-14-38(34)52-27-26-46-22-24-47(25-23-46)41-37-13-7-9-15-39(37)54-45-41/h4-15,28-30H,16-27H2,1-3H3
• InChIKey: ZAYZINZWJYJTCY-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 92.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate (CID 18616287) is tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cc(CCc2ccccc2OCCN2CCN(c3nsc4ccccc34)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

The InChIKey is ZAYZINZWJYJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O5S/c1-44(2,3)53-40(49)19-17-32-28-31(29-33(30-32)20-21-48-42(50)35-11-5-6-12-36(35)43(48)51)16-18-34-10-4-8-14-38(34)52-27-26-46-22-24-47(25-23-46)41-37-13-7-9-15-39(37)54-45-41/h4-15,28-30H,16-27H2,1-3H3.

What are the key properties of tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate?

tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate has a molecular weight of 744.96 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-[2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]phenyl]ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl]propanoate is sourced from PubChem (CID 18616287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).