N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide

C30H42N4O4S — CID 87439858

About N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide

N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide (PubChem CID 87439858) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
• PubChem CID: 87439858
• Molecular Formula: C30H42N4O4S
• Molecular Weight: 554.76 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide
• SMILES: O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(O)c1)NC1CCCCCCC1
• InChI: InChI=1S/C30H42N4O4S/c35-25-10-6-7-22(21-25)14-18-34(19-15-27(37)32-24-8-4-2-1-3-5-9-24)20-17-31-16-13-23-11-12-26(36)28-29(23)39-30(38)33-28/h6-7,10-12,21,24,31,35-36H,1-5,8-9,13-20H2,(H,32,37)(H,33,38)
• InChIKey: CSQHATFZWVOMSQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 117.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
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 N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?

The IUPAC name of N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide (CID 87439858) is N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide.

What is the SMILES notation for N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?

The canonical SMILES for N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide is O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(O)c1)NC1CCCCCCC1.

What is the InChIKey of N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?

The InChIKey is CSQHATFZWVOMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O4S/c35-25-10-6-7-22(21-25)14-18-34(19-15-27(37)32-24-8-4-2-1-3-5-9-24)20-17-31-16-13-23-11-12-26(36)28-29(23)39-30(38)33-28/h6-7,10-12,21,24,31,35-36H,1-5,8-9,13-20H2,(H,32,37)(H,33,38).

What are the key properties of N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide?

N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide has a molecular weight of 554.76 g/mol, XLogP of 4.30, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-[2-(3-hydroxyphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 87439858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).