N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H20FN3O3S — CID 5184986

About N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5184986) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 5184986
• Molecular Formula: C24H20FN3O3S
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1cc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C24H20FN3O3S/c1-14-11-18(15(2)28(14)17-9-7-16(25)8-10-17)19-13-32-24(26-19)27-23(29)22-12-30-20-5-3-4-6-21(20)31-22/h3-11,13,22H,12H2,1-2H3,(H,26,27,29)
• InChIKey: FWGSMQQKPDTXND-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5184986) is N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is FWGSMQQKPDTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-14-11-18(15(2)28(14)17-9-7-16(25)8-10-17)19-13-32-24(26-19)27-23(29)22-12-30-20-5-3-4-6-21(20)31-22/h3-11,13,22H,12H2,1-2H3,(H,26,27,29).

What are the key properties of N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5184986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).