[6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

C24H23F3N5O3S+ — CID 69017148

About [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate

[6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 69017148) has the molecular formula C24H23F3N5O3S+ and a molecular weight of 518.54 g/mol. Its IUPAC name is [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 69017148
• Molecular Formula: C24H23F3N5O3S+
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.15
• IUPAC Name: [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1ccc(C(C)C)cc1N(C)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1
• InChI: InChI=1S/C24H22F3N5O3S/c1-13(2)15-6-5-14(3)19(9-15)31(4)23(34)29-16-7-8-17-20(10-16)32(35-22(33)24(25,26)27)21(30-17)18-11-36-12-28-18/h5-13H,1-4H3,(H,29,34)/p+1
• InChIKey: HNATWBVZDADWIO-UHFFFAOYSA-O
• XLogP: 5.20
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 69017148) is [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(C)C)cc1N(C)C(=O)Nc1ccc2[nH]c(-c3cscn3)[n+](OC(=O)C(F)(F)F)c2c1.

What is the InChIKey of [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is HNATWBVZDADWIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22F3N5O3S/c1-13(2)15-6-5-14(3)19(9-15)31(4)23(34)29-16-7-8-17-20(10-16)32(35-22(33)24(25,26)27)21(30-17)18-11-36-12-28-18/h5-13H,1-4H3,(H,29,34)/p+1.

What are the key properties of [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate?

[6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 518.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[methyl-(2-methyl-5-propan-2-ylphenyl)carbamoyl]amino]-2-(1,3-thiazol-4-yl)-3H-benzimidazol-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69017148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).