2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide

C21H18ClF3N6OS — CID 129052139

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052139) has the molecular formula C21H18ClF3N6OS and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 129052139
• Molecular Formula: C21H18ClF3N6OS
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.09
• IUPAC Name: 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
• InChI: InChI=1S/C21H18ClF3N6OS/c22-13-7-12(21(23,24)25)8-27-16(13)9-28-20(32)17-11-33-19(31-17)5-6-26-10-18-29-14-3-1-2-4-15(14)30-18/h1-4,7-8,11,26H,5-6,9-10H2,(H,28,32)(H,29,30)
• InChIKey: OZDABTRTDNYVFC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	4.35
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-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide (CID 129052139) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OZDABTRTDNYVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6OS/c22-13-7-12(21(23,24)25)8-27-16(13)9-28-20(32)17-11-33-19(31-17)5-6-26-10-18-29-14-3-1-2-4-15(14)30-18/h1-4,7-8,11,26H,5-6,9-10H2,(H,28,32)(H,29,30).

What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide?

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 494.93 g/mol, XLogP of 4.35, 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-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).