N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C34H44FN3O3S — CID 59158088

About N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158088) has the molecular formula C34H44FN3O3S and a molecular weight of 593.81 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
• PubChem CID: 59158088
• Molecular Formula: C34H44FN3O3S
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.31
• IUPAC Name: N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
• SMILES: O=C(CCNCCc1ccc(F)cc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C34H44FN3O3S/c35-28-8-5-23(6-9-28)11-13-36-14-12-30(40)38(22-34-19-24-16-25(20-34)18-26(17-24)21-34)15-3-1-2-4-27-7-10-29(39)31-32(27)42-33(41)37-31/h5-10,24-26,36,39H,1-4,11-22H2,(H,37,41)
• InChIKey: JIBXYTARFAVKLV-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The IUPAC name of N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158088) is N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

What is the SMILES notation for N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The canonical SMILES for N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1ccc(F)cc1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

The InChIKey is JIBXYTARFAVKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FN3O3S/c35-28-8-5-23(6-9-28)11-13-36-14-12-30(40)38(22-34-19-24-16-25(20-34)18-26(17-24)21-34)15-3-1-2-4-27-7-10-29(39)31-32(27)42-33(41)37-31/h5-10,24-26,36,39H,1-4,11-22H2,(H,37,41).

What are the key properties of N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?

N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 593.81 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-3-[2-(4-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).