2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

C21H19F3N6OS — CID 129067195

About 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide

2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129067195) has the molecular formula C21H19F3N6OS and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 129067195
• Molecular Formula: C21H19F3N6OS
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.13
• IUPAC Name: 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1csc(CCNCC(F)(F)c2nc3ccccc3[nH]2)n1
• InChI: InChI=1S/C21H19F3N6OS/c22-13-4-3-8-26-16(13)10-27-19(31)17-11-32-18(28-17)7-9-25-12-21(23,24)20-29-14-5-1-2-6-15(14)30-20/h1-6,8,11,25H,7,9-10,12H2,(H,27,31)(H,29,30)
• InChIKey: LAFQELMRFXAOSB-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.41
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-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide (CID 129067195) is 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ncccc1F)c1csc(CCNCC(F)(F)c2nc3ccccc3[nH]2)n1.

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

The InChIKey is LAFQELMRFXAOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6OS/c22-13-4-3-8-26-16(13)10-27-19(31)17-11-32-18(28-17)7-9-25-12-21(23,24)20-29-14-5-1-2-6-15(14)30-20/h1-6,8,11,25H,7,9-10,12H2,(H,27,31)(H,29,30).

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

2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 460.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(1H-benzimidazol-2-yl)-2,2-difluoroethyl]amino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).