anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

C29H32FN3O3S — CID 162164527

About anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (PubChem CID 162164527) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.

Molecular Properties

• Compound Name: anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
• PubChem CID: 162164527
• Molecular Formula: C29H32FN3O3S
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.21
• IUPAC Name: anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
• SMILES: COc1ccccc1.O=C(S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2S.C7H8O/c23-18-9-5-4-8-17(18)15-26-20(27)19(14-16-6-2-1-3-7-16)24-22(26)10-12-25(13-11-22)21(28)29;1-8-7-5-3-2-4-6-7/h1-9,19,24H,10-15H2,(H,28,29);2-6H,1H3
• InChIKey: ZMYFXMRMNPZFFW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 61.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?

The IUPAC name of anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (CID 162164527) is anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.

What is the SMILES notation for anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?

The canonical SMILES for anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is COc1ccccc1.O=C(S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F.

What is the InChIKey of anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?

The InChIKey is ZMYFXMRMNPZFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S.C7H8O/c23-18-9-5-4-8-17(18)15-26-20(27)19(14-16-6-2-1-3-7-16)24-22(26)10-12-25(13-11-22)21(28)29;1-8-7-5-3-2-4-6-7/h1-9,19,24H,10-15H2,(H,28,29);2-6H,1H3.

What are the key properties of anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?

anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid has a molecular weight of 521.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is sourced from PubChem (CID 162164527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).