2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

C22H28FN7O3S — CID 25329223

About 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 25329223) has the molecular formula C22H28FN7O3S and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 25329223
• Molecular Formula: C22H28FN7O3S
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
• SMILES: C[C@H](c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1-c1ccc(F)cc1)N(C)C
• InChI: InChI=1S/C22H28FN7O3S/c1-14(28(2)3)18-25-26-21(29(18)16-9-7-15(23)8-10-16)34-13-17(31)27-30-19(32)22(24-20(30)33)11-5-4-6-12-22/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,33)(H,27,31)/t14-/m1/s1
• InChIKey: QNEDLGPVJZRVEW-CQSZACIVSA-N
• XLogP: 2.41
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide (CID 25329223) is 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide.

What is the SMILES notation for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is C[C@H](c1nnc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)n1-c1ccc(F)cc1)N(C)C.

What is the InChIKey of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

The InChIKey is QNEDLGPVJZRVEW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H28FN7O3S/c1-14(28(2)3)18-25-26-21(29(18)16-9-7-15(23)8-10-16)34-13-17(31)27-30-19(32)22(24-20(30)33)11-5-4-6-12-22/h7-10,14H,4-6,11-13H2,1-3H3,(H,24,33)(H,27,31)/t14-/m1/s1.

What are the key properties of 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide?

2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 489.58 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 25329223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).