1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide

C27H26F2N4O3S — CID 130293546

About 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 130293546) has the molecular formula C27H26F2N4O3S and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 130293546
• Molecular Formula: C27H26F2N4O3S
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.17
• IUPAC Name: 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide
• SMILES: CCSc1ccc(CNC(=O)c2ccc3c(c2)nc(N(C)C)n3Cc2cccc3c2OC(F)(F)O3)cc1
• InChI: InChI=1S/C27H26F2N4O3S/c1-4-37-20-11-8-17(9-12-20)15-30-25(34)18-10-13-22-21(14-18)31-26(32(2)3)33(22)16-19-6-5-7-23-24(19)36-27(28,29)35-23/h5-14H,4,15-16H2,1-3H3,(H,30,34)
• InChIKey: ADJFOWXBGYZJSW-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide (CID 130293546) is 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)nc(N(C)C)n3Cc2cccc3c2OC(F)(F)O3)cc1.

What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide?

The InChIKey is ADJFOWXBGYZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3S/c1-4-37-20-11-8-17(9-12-20)15-30-25(34)18-10-13-22-21(14-18)31-26(32(2)3)33(22)16-19-6-5-7-23-24(19)36-27(28,29)35-23/h5-14H,4,15-16H2,1-3H3,(H,30,34).

What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide?

1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 130293546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).