[1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H42N4O5S — CID 24985513

About [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 24985513) has the molecular formula C37H42N4O5S and a molecular weight of 654.83 g/mol. Its IUPAC name is [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 24985513
• Molecular Formula: C37H42N4O5S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.29
• IUPAC Name: [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCc2ccc(CCCNCCc3ccc(O)c4[nH]c(=O)sc34)o2)CC1
• InChI: InChI=1S/C37H42N4O5S/c42-33-17-14-27(35-34(33)40-37(44)47-35)18-22-38-21-6-10-28-15-16-29(45-28)11-7-23-41-24-19-30(20-25-41)46-36(43)39-32-13-5-4-12-31(32)26-8-2-1-3-9-26/h1-5,8-9,12-17,30,38,42H,6-7,10-11,18-25H2,(H,39,43)(H,40,44)
• InChIKey: PIOXELBPBPIPLO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 119.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
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 [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 24985513) is [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCc2ccc(CCCNCCc3ccc(O)c4[nH]c(=O)sc34)o2)CC1.

What is the InChIKey of [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is PIOXELBPBPIPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5S/c42-33-17-14-27(35-34(33)40-37(44)47-35)18-22-38-21-6-10-28-15-16-29(45-28)11-7-23-41-24-19-30(20-25-41)46-36(43)39-32-13-5-4-12-31(32)26-8-2-1-3-9-26/h1-5,8-9,12-17,30,38,42H,6-7,10-11,18-25H2,(H,39,43)(H,40,44).

What are the key properties of [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 654.83 g/mol, XLogP of 6.97, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[3-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]propyl]furan-2-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 24985513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).