[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C37H48N4O4S — CID 66936414

About [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66936414) has the molecular formula C37H48N4O4S and a molecular weight of 644.88 g/mol. Its IUPAC name is [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66936414
• Molecular Formula: C37H48N4O4S
• Molecular Weight: 644.88 g/mol
• Exact Mass: 644.34
• IUPAC Name: [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: COc1ccc(CCNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c2sc(=O)[nH]c12
• InChI: InChI=1S/C37H48N4O4S/c1-44-33-19-18-29(35-34(33)40-37(43)46-35)20-24-38-23-12-5-3-2-4-6-13-25-41-26-21-30(22-27-41)45-36(42)39-32-17-11-10-16-31(32)28-14-8-7-9-15-28/h7-11,14-19,30,38H,2-6,12-13,20-27H2,1H3,(H,39,42)(H,40,43)
• InChIKey: NODCXNSGLLTVGX-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.88
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
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-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66936414) is [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1ccc(CCNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c2sc(=O)[nH]c12.

What is the InChIKey of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NODCXNSGLLTVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O4S/c1-44-33-19-18-29(35-34(33)40-37(43)46-35)20-24-38-23-12-5-3-2-4-6-13-25-41-26-21-30(22-27-41)45-36(42)39-32-17-11-10-16-31(32)28-14-8-7-9-15-28/h7-11,14-19,30,38H,2-6,12-13,20-27H2,1H3,(H,39,42)(H,40,43).

What are the key properties of [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 644.88 g/mol, XLogP of 7.84, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[2-(4-methoxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66936414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).