N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide

C24H22FN4O2S+ — CID 1400092

About N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (PubChem CID 1400092) has the molecular formula C24H22FN4O2S+ and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
• PubChem CID: 1400092
• Molecular Formula: C24H22FN4O2S+
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide
• SMILES: COc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1
• InChI: InChI=1S/C24H21FN4O2S/c1-31-19-10-6-17(7-11-19)21-13-28(23-3-2-12-29(21)23)14-22(30)27-24-26-20(15-32-24)16-4-8-18(25)9-5-16/h4-11,13,15H,2-3,12,14H2,1H3/p+1
• InChIKey: ROEJZMGZLFIQBQ-UHFFFAOYSA-O
• XLogP: 4.30
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?

The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide (CID 1400092) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is COc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1.

What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?

The InChIKey is ROEJZMGZLFIQBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21FN4O2S/c1-31-19-10-6-17(7-11-19)21-13-28(23-3-2-12-29(21)23)14-22(30)27-24-26-20(15-32-24)16-4-8-18(25)9-5-16/h4-11,13,15H,2-3,12,14H2,1H3/p+1.

What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide?

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide is sourced from PubChem (CID 1400092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).