2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride

C20H22Cl3FN6OS — CID 140928409

About 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride

2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride (PubChem CID 140928409) has the molecular formula C20H22Cl3FN6OS and a molecular weight of 519.86 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
• PubChem CID: 140928409
• Molecular Formula: C20H22Cl3FN6OS
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.06
• IUPAC Name: 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1
• InChI: InChI=1S/C20H19FN6OS.3ClH/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)11-22-9-7-18-25-14-5-1-2-6-15(14)26-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26);3*1H
• InChIKey: KQGHSJOMPSJFPH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?

The IUPAC name of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride (CID 140928409) is 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride.

What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?

The canonical SMILES for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(NCc1ncccc1F)c1csc(CNCCc2nc3ccccc3[nH]2)n1.

What is the InChIKey of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?

The InChIKey is KQGHSJOMPSJFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6OS.3ClH/c21-13-4-3-8-23-16(13)10-24-20(28)17-12-29-19(27-17)11-22-9-7-18-25-14-5-1-2-6-15(14)26-18;;;/h1-6,8,12,22H,7,9-11H2,(H,24,28)(H,25,26);3*1H.

What are the key properties of 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride?

2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride has a molecular weight of 519.86 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 140928409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).