About 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride (PubChem CID 86754202) has the molecular formula C28H36Cl3N5OS2
and a molecular weight of 629.12 g/mol. Its IUPAC name is 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride.
Molecular Properties
| Compound Name | 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride |
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| PubChem CID | 86754202 |
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| Molecular Formula | C28H36Cl3N5OS2 |
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| Molecular Weight | 629.12 g/mol |
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| Exact Mass | 627.14 |
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| IUPAC Name | 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride |
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| SMILES | COc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.Cl |
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| InChI | InChI=1S/C28H33N5OS2.3ClH/c1-34-27-25(21-36-28-30-23-10-5-6-11-24(23)31-28)29-13-12-26(27)35-19-7-14-32-15-17-33(18-16-32)20-22-8-3-2-4-9-22;;;/h2-6,8-13H,7,14-21H2,1H3,(H,30,31);3*1H |
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| InChIKey | ICICBARTWPCBCX-UHFFFAOYSA-N |
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| XLogP | 6.82 |
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| TPSA | 57.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.12 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The IUPAC name of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride (CID 86754202) is 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride.
What is the SMILES notation for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The canonical SMILES for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride is COc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.Cl.
What is the InChIKey of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The InChIKey is ICICBARTWPCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS2.3ClH/c1-34-27-25(21-36-28-30-23-10-5-6-11-24(23)31-28)29-13-12-26(27)35-19-7-14-32-15-17-33(18-16-32)20-22-8-3-2-4-9-22;;;/h2-6,8-13H,7,14-21H2,1H3,(H,30,31);3*1H.
What are the key properties of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride has a molecular weight of 629.12 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride is sourced from PubChem (CID 86754202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).