2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

C21H21F3N6O4S — CID 118913893

About 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid

2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 118913893) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 118913893
• Molecular Formula: C21H21F3N6O4S
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CNC(C)C(N)=O.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C17H11F3N4O3S.C4H10N2O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)28-16)27-17(18,19)20;1-3(6-2)4(5)7/h2-7H,1H3,(H,25,26)(H,21,22,23);3,6H,1-2H3,(H2,5,7)
• InChIKey: BKRCZQXIJGHIEK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 144.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 118913893) is 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is CNC(C)C(N)=O.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is BKRCZQXIJGHIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3S.C4H10N2O/c1-24-12-5-2-8(14(25)26)6-11(12)21-15(24)23-16-22-10-4-3-9(7-13(10)28-16)27-17(18,19)20;1-3(6-2)4(5)7/h2-7H,1H3,(H,25,26)(H,21,22,23);3,6H,1-2H3,(H2,5,7).

What are the key properties of 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid?

2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 510.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)propanamide;1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118913893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).