1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C25H26F3N7O2S — CID 87361154

About 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 87361154) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• PubChem CID: 87361154
• Molecular Formula: C25H26F3N7O2S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.18
• IUPAC Name: 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C25H26F3N7O2S/c1-14(22(37)35-10-8-33(2)9-11-35)29-21(36)15-4-7-19-18(12-15)30-23(34(19)3)32-24-31-17-6-5-16(25(26,27)28)13-20(17)38-24/h4-7,12-14H,8-11H2,1-3H3,(H,29,36)(H,30,31,32)/t14-/m1/s1
• InChIKey: DBZAOKVXTMDLAO-CQSZACIVSA-N
• XLogP: 3.84
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 87361154) is 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3s1)n2C)C(=O)N1CCN(C)CC1.

What is the InChIKey of 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

The InChIKey is DBZAOKVXTMDLAO-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26F3N7O2S/c1-14(22(37)35-10-8-33(2)9-11-35)29-21(36)15-4-7-19-18(12-15)30-23(34(19)3)32-24-31-17-6-5-16(25(26,27)28)13-20(17)38-24/h4-7,12-14H,8-11H2,1-3H3,(H,29,36)(H,30,31,32)/t14-/m1/s1.

What are the key properties of 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?

1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 87361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).