N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide

C26H24N4O3S — CID 108755088

About N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide (PubChem CID 108755088) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide.

Molecular Properties

• Compound Name: N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide
• PubChem CID: 108755088
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide
• SMILES: COc1ccc2nc(-n3nc(C)cc3NC(=O)CCCOc3ccc4ccccc4c3)sc2c1
• InChI: InChI=1S/C26H24N4O3S/c1-17-14-24(30(29-17)26-27-22-12-11-20(32-2)16-23(22)34-26)28-25(31)8-5-13-33-21-10-9-18-6-3-4-7-19(18)15-21/h3-4,6-7,9-12,14-16H,5,8,13H2,1-2H3,(H,28,31)
• InChIKey: NHUWGHHBYJSJAA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide?

The IUPAC name of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide (CID 108755088) is N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide.

What is the SMILES notation for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide?

The canonical SMILES for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide is COc1ccc2nc(-n3nc(C)cc3NC(=O)CCCOc3ccc4ccccc4c3)sc2c1.

What is the InChIKey of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide?

The InChIKey is NHUWGHHBYJSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-14-24(30(29-17)26-27-22-12-11-20(32-2)16-23(22)34-26)28-25(31)8-5-13-33-21-10-9-18-6-3-4-7-19(18)15-21/h3-4,6-7,9-12,14-16H,5,8,13H2,1-2H3,(H,28,31).

What are the key properties of N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide?

N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide has a molecular weight of 472.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-naphthalen-2-yloxybutanamide is sourced from PubChem (CID 108755088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).