7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C34H34N2O4S — CID 68808410

About 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 68808410) has the molecular formula C34H34N2O4S and a molecular weight of 566.72 g/mol. Its IUPAC name is 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 68808410
• Molecular Formula: C34H34N2O4S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.22
• IUPAC Name: 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(CN(CCc1ccc(OCCCCc2ccccc2)cc1)Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12
• InChI: InChI=1S/C34H34N2O4S/c37-30-19-18-29(33-32(30)35-34(39)41-33)31(38)24-36(23-27-12-5-2-6-13-27)21-20-26-14-16-28(17-15-26)40-22-8-7-11-25-9-3-1-4-10-25/h1-6,9-10,12-19,37H,7-8,11,20-24H2,(H,35,39)
• InChIKey: KDQVLWAVNYQPKX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 68808410) is 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(CN(CCc1ccc(OCCCCc2ccccc2)cc1)Cc1ccccc1)c1ccc(O)c2[nH]c(=O)sc12.

What is the InChIKey of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is KDQVLWAVNYQPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4S/c37-30-19-18-29(33-32(30)35-34(39)41-33)31(38)24-36(23-27-12-5-2-6-13-27)21-20-26-14-16-28(17-15-26)40-22-8-7-11-25-9-3-1-4-10-25/h1-6,9-10,12-19,37H,7-8,11,20-24H2,(H,35,39).

What are the key properties of 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 566.72 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]acetyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 68808410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).