About [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53476805) has the molecular formula C27H29N7O2S
and a molecular weight of 515.64 g/mol. Its IUPAC name is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 53476805 |
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| Molecular Formula | C27H29N7O2S |
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| Molecular Weight | 515.64 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCN(C)CC3)c(C)cc21 |
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| InChI | InChI=1S/C27H29N7O2S/c1-17-12-23-20(14-19(17)27(35)33-8-6-32(2)7-9-33)31-26(34(23)10-11-36-3)22-15-28-25(30-22)18-4-5-24-21(13-18)29-16-37-24/h4-5,12-16H,6-11H2,1-3H3,(H,28,30) |
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| InChIKey | DAIMTDOXZVINGK-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 92.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.64 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 53476805) is [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N3CCN(C)CC3)c(C)cc21.
What is the InChIKey of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DAIMTDOXZVINGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2S/c1-17-12-23-20(14-19(17)27(35)33-8-6-32(2)7-9-33)31-26(34(23)10-11-36-3)22-15-28-25(30-22)18-4-5-24-21(13-18)29-16-37-24/h4-5,12-16H,6-11H2,1-3H3,(H,28,30).
What are the key properties of [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 515.64 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-6-methylbenzimidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53476805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).