acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline

C26H30F3N5OS — CID 171513980

About acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline

acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline (PubChem CID 171513980) has the molecular formula C26H30F3N5OS and a molecular weight of 517.62 g/mol. Its IUPAC name is acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
• PubChem CID: 171513980
• Molecular Formula: C26H30F3N5OS
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.21
• IUPAC Name: acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
• SMILES: C=C(N1CCS(=C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.CC(N)=O
• InChI: InChI=1S/C24H25F3N4S.C2H5NO/c1-17(30-10-12-32(2)13-11-30)31(20-6-4-3-5-7-20)16-19-9-8-18(14-21(19)25)22-15-23(24(26)27)29-28-22;1-2(3)4/h3-9,14,24H,1-2,10-13,15-16H2;1H3,(H2,3,4)
• InChIKey: DDJIMJWEHLEKDX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 74.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline?

The IUPAC name of acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline (CID 171513980) is acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline.

What is the SMILES notation for acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline?

The canonical SMILES for acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline is C=C(N1CCS(=C)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.CC(N)=O.

What is the InChIKey of acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline?

The InChIKey is DDJIMJWEHLEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4S.C2H5NO/c1-17(30-10-12-32(2)13-11-30)31(20-6-4-3-5-7-20)16-19-9-8-18(14-21(19)25)22-15-23(24(26)27)29-28-22;1-2(3)4/h3-9,14,24H,1-2,10-13,15-16H2;1H3,(H2,3,4).

What are the key properties of acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline?

acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline has a molecular weight of 517.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline is sourced from PubChem (CID 171513980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).