About 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397477) has the molecular formula C26H29F3N6OS
and a molecular weight of 530.62 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
Molecular Properties
| Compound Name | 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one |
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| PubChem CID | 58397477 |
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| Molecular Formula | C26H29F3N6OS |
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| Molecular Weight | 530.62 g/mol |
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| Exact Mass | 530.21 |
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| IUPAC Name | 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one |
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| SMILES | CN1CCN(CCCCC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(C(F)(F)F)cc4s2)n3C)CC1 |
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| InChI | InChI=1S/C26H29F3N6OS/c1-33-11-13-35(14-12-33)10-4-3-5-22(36)17-6-9-21-20(15-17)30-24(34(21)2)32-25-31-19-8-7-18(26(27,28)29)16-23(19)37-25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,30,31,32) |
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| InChIKey | AJSCDRQVMKHCJC-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 66.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.62 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397477) is 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CN1CCN(CCCCC(=O)c2ccc3c(c2)nc(Nc2nc4ccc(C(F)(F)F)cc4s2)n3C)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The InChIKey is AJSCDRQVMKHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6OS/c1-33-11-13-35(14-12-33)10-4-3-5-22(36)17-6-9-21-20(15-17)30-24(34(21)2)32-25-31-19-8-7-18(26(27,28)29)16-23(19)37-25/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,30,31,32).
What are the key properties of 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 530.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).