N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

C21H21FN4O4S — CID 146450067

About N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450067) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
• PubChem CID: 146450067
• Molecular Formula: C21H21FN4O4S
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.13
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)Nc3nc(CO)cs3)n(C)c2C)ccc1F
• InChI: InChI=1S/C21H21FN4O4S/c1-10-7-13(5-6-15(10)22)23-19(29)16-11(2)17(26(4)12(16)3)18(28)20(30)25-21-24-14(8-27)9-31-21/h5-7,9,27H,8H2,1-4H3,(H,23,29)(H,24,25,30)
• InChIKey: JARNRUHZYJDRMC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 113.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450067) is N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)Nc3nc(CO)cs3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is JARNRUHZYJDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-10-7-13(5-6-15(10)22)23-19(29)16-11(2)17(26(4)12(16)3)18(28)20(30)25-21-24-14(8-27)9-31-21/h5-7,9,27H,8H2,1-4H3,(H,23,29)(H,24,25,30).

What are the key properties of N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).