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

C37H40N4O4S — CID 24985852

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

[1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 24985852) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 24985852
• Molecular Formula: C37H40N4O4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.28
• IUPAC Name: [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCc2ccc(CCNCCc3ccc(O)c4[nH]c(=O)sc34)cc2)CC1
• InChI: InChI=1S/C37H40N4O4S/c42-33-15-14-29(35-34(33)40-37(44)46-35)17-22-38-21-16-26-10-12-27(13-11-26)18-23-41-24-19-30(20-25-41)45-36(43)39-32-9-5-4-8-31(32)28-6-2-1-3-7-28/h1-15,30,38,42H,16-25H2,(H,39,43)(H,40,44)
• InChIKey: VRVBFINKYUZSOI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 106.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 24985852) is [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCc2ccc(CCNCCc3ccc(O)c4[nH]c(=O)sc34)cc2)CC1.

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

The InChIKey is VRVBFINKYUZSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c42-33-15-14-29(35-34(33)40-37(44)46-35)17-22-38-21-16-26-10-12-27(13-11-26)18-23-41-24-19-30(20-25-41)45-36(43)39-32-9-5-4-8-31(32)28-6-2-1-3-7-28/h1-15,30,38,42H,16-25H2,(H,39,43)(H,40,44).

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

[1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 636.82 g/mol, XLogP of 6.59, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]phenyl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 24985852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).