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

C28H37FN4O3S — CID 44553347

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

N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide (PubChem CID 44553347) has the molecular formula C28H37FN4O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide
• PubChem CID: 44553347
• Molecular Formula: C28H37FN4O3S
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.26
• IUPAC Name: N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide
• SMILES: O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(F)c1)NC1CCCCC1
• InChI: InChI=1S/C28H37FN4O3S/c29-22-6-4-5-20(19-22)12-16-33(17-13-25(35)31-23-7-2-1-3-8-23)18-15-30-14-11-21-9-10-24(34)26-27(21)37-28(36)32-26/h4-6,9-10,19,23,30,34H,1-3,7-8,11-18H2,(H,31,35)(H,32,36)
• InChIKey: CUUOQDLNGQSBRS-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 97.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
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 N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide?

The IUPAC name of N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide (CID 44553347) is N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide.

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

The canonical SMILES for N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide is O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)CCc1cccc(F)c1)NC1CCCCC1.

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

The InChIKey is CUUOQDLNGQSBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c29-22-6-4-5-20(19-22)12-16-33(17-13-25(35)31-23-7-2-1-3-8-23)18-15-30-14-11-21-9-10-24(34)26-27(21)37-28(36)32-26/h4-6,9-10,19,23,30,34H,1-3,7-8,11-18H2,(H,31,35)(H,32,36).

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

N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide has a molecular weight of 528.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[2-(3-fluorophenyl)ethyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]propanamide is sourced from PubChem (CID 44553347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).