2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide

C22H22FN7OS2 — CID 55824940

About 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 55824940) has the molecular formula C22H22FN7OS2 and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 55824940
• Molecular Formula: C22H22FN7OS2
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(-c2sc(NC(=O)Cc3c(C)nn(-c4ccc(F)cc4)c3C)nc2C)n[nH]c1=S
• InChI: InChI=1S/C22H22FN7OS2/c1-5-10-29-20(26-27-22(29)32)19-13(3)24-21(33-19)25-18(31)11-17-12(2)28-30(14(17)4)16-8-6-15(23)7-9-16/h5-9H,1,10-11H2,2-4H3,(H,27,32)(H,24,25,31)
• InChIKey: AGRHHHISIIYDQW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide (CID 55824940) is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide is C=CCn1c(-c2sc(NC(=O)Cc3c(C)nn(-c4ccc(F)cc4)c3C)nc2C)n[nH]c1=S.

What is the InChIKey of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is AGRHHHISIIYDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7OS2/c1-5-10-29-20(26-27-22(29)32)19-13(3)24-21(33-19)25-18(31)11-17-12(2)28-30(14(17)4)16-8-6-15(23)7-9-16/h5-9H,1,10-11H2,2-4H3,(H,27,32)(H,24,25,31).

What are the key properties of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide?

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55824940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).