N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C25H25F3N6O3S — CID 53356123

About N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356123) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 53356123
• Molecular Formula: C25H25F3N6O3S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: CO[C@H]1CCCN(C(=O)CNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(C(F)(F)F)cc4s2)n3C)C1
• InChI: InChI=1S/C25H25F3N6O3S/c1-33-19-8-5-14(22(36)29-12-21(35)34-9-3-4-16(13-34)37-2)10-18(19)30-23(33)32-24-31-17-7-6-15(25(26,27)28)11-20(17)38-24/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,29,36)(H,30,31,32)/t16-/m0/s1
• InChIKey: JAULWDJCEXCEPF-INIZCTEOSA-N
• XLogP: 4.31
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356123) is N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is CO[C@H]1CCCN(C(=O)CNC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(C(F)(F)F)cc4s2)n3C)C1.

What is the InChIKey of N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is JAULWDJCEXCEPF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-33-19-8-5-14(22(36)29-12-21(35)34-9-3-4-16(13-34)37-2)10-18(19)30-23(33)32-24-31-17-7-6-15(25(26,27)28)11-20(17)38-24/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3,(H,29,36)(H,30,31,32)/t16-/m0/s1.

What are the key properties of N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).