4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide

C22H19F4N5O3S — CID 58397402

About 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide

4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 58397402) has the molecular formula C22H19F4N5O3S and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
• PubChem CID: 58397402
• Molecular Formula: C22H19F4N5O3S
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.11
• IUPAC Name: 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide
• SMILES: CN(C)C(=O)CCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
• InChI: InChI=1S/C22H19F4N5O3S/c1-30(2)19(33)7-6-17(32)12-9-15-16(10-13(12)23)31(3)20(27-15)29-21-28-14-5-4-11(8-18(14)35-21)34-22(24,25)26/h4-5,8-10H,6-7H2,1-3H3,(H,27,28,29)
• InChIKey: DUSAQKBRARLPAQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?

The IUPAC name of 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide (CID 58397402) is 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide.

What is the SMILES notation for 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?

The canonical SMILES for 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F.

What is the InChIKey of 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?

The InChIKey is DUSAQKBRARLPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S/c1-30(2)19(33)7-6-17(32)12-9-15-16(10-13(12)23)31(3)20(27-15)29-21-28-14-5-4-11(8-18(14)35-21)34-22(24,25)26/h4-5,8-10H,6-7H2,1-3H3,(H,27,28,29).

What are the key properties of 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide?

4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 509.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 58397402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).