1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one

C23H21F2N3OS — CID 161016789

About 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one

1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one (PubChem CID 161016789) has the molecular formula C23H21F2N3OS and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one
• PubChem CID: 161016789
• Molecular Formula: C23H21F2N3OS
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.14
• IUPAC Name: 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one
• SMILES: O=C(CCc1c(F)cccc1F)c1csc(CCCCc2nc3ccccc3[nH]2)n1
• InChI: InChI=1S/C23H21F2N3OS/c24-16-6-5-7-17(25)15(16)12-13-21(29)20-14-30-23(28-20)11-4-3-10-22-26-18-8-1-2-9-19(18)27-22/h1-2,5-9,14H,3-4,10-13H2,(H,26,27)
• InChIKey: TXVDEJWMJGZUAR-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one?

The IUPAC name of 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one (CID 161016789) is 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one.

What is the SMILES notation for 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one?

The canonical SMILES for 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one is O=C(CCc1c(F)cccc1F)c1csc(CCCCc2nc3ccccc3[nH]2)n1.

What is the InChIKey of 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one?

The InChIKey is TXVDEJWMJGZUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3OS/c24-16-6-5-7-17(25)15(16)12-13-21(29)20-14-30-23(28-20)11-4-3-10-22-26-18-8-1-2-9-19(18)27-22/h1-2,5-9,14H,3-4,10-13H2,(H,26,27).

What are the key properties of 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one?

1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one has a molecular weight of 425.50 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one is sourced from PubChem (CID 161016789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).