N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C25H24FN5OS2 — CID 112784383

About N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112784383) has the molecular formula C25H24FN5OS2 and a molecular weight of 493.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 112784383
• Molecular Formula: C25H24FN5OS2
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.14
• IUPAC Name: N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nnc1-c1ccccc1F
• InChI: InChI=1S/C25H24FN5OS2/c1-5-12-30-23(21-8-6-7-9-22(21)26)28-29-25(30)34-15-19-14-33-24(27-19)31(18(4)32)20-11-10-16(2)17(3)13-20/h5-11,13-14H,1,12,15H2,2-4H3
• InChIKey: ZUBDHECDGDTJDA-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 63.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 112784383) is N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nnc1-c1ccccc1F.

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

The InChIKey is ZUBDHECDGDTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS2/c1-5-12-30-23(21-8-6-7-9-22(21)26)28-29-25(30)34-15-19-14-33-24(27-19)31(18(4)32)20-11-10-16(2)17(3)13-20/h5-11,13-14H,1,12,15H2,2-4H3.

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

N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 493.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-N-[4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112784383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).