[1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C45H47N5O5S — CID 50942899

About [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 50942899) has the molecular formula C45H47N5O5S and a molecular weight of 769.97 g/mol. Its IUPAC name is [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 50942899
• Molecular Formula: C45H47N5O5S
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.33
• IUPAC Name: [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCc2ccc(CCNC(=O)c3ccc(CNCCc4ccc(O)c5[nH]c(=O)sc45)cc3)cc2)CC1
• InChI: InChI=1S/C45H47N5O5S/c51-40-19-18-35(42-41(40)49-45(54)56-42)21-25-46-30-33-14-16-36(17-15-33)43(52)47-26-20-31-10-12-32(13-11-31)22-27-50-28-23-37(24-29-50)55-44(53)48-39-9-5-4-8-38(39)34-6-2-1-3-7-34/h1-19,37,46,51H,20-30H2,(H,47,52)(H,48,53)(H,49,54)
• InChIKey: HQLQGKXGWZXBJD-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 135.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
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-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 50942899) is [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCc2ccc(CCNC(=O)c3ccc(CNCCc4ccc(O)c5[nH]c(=O)sc45)cc3)cc2)CC1.

What is the InChIKey of [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is HQLQGKXGWZXBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O5S/c51-40-19-18-35(42-41(40)49-45(54)56-42)21-25-46-30-33-14-16-36(17-15-33)43(52)47-26-20-31-10-12-32(13-11-31)22-27-50-28-23-37(24-29-50)55-44(53)48-39-9-5-4-8-38(39)34-6-2-1-3-7-34/h1-19,37,46,51H,20-30H2,(H,47,52)(H,48,53)(H,49,54).

What are the key properties of [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 769.97 g/mol, XLogP of 7.52, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[2-[[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]benzoyl]amino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 50942899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).