About [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone
[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone (PubChem CID 139767725) has the molecular formula C29H32N4OS2
and a molecular weight of 516.74 g/mol. Its IUPAC name is [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone |
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| PubChem CID | 139767725 |
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| Molecular Formula | C29H32N4OS2 |
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| Molecular Weight | 516.74 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone |
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| SMILES | Cc1c(SCCCN2CCC(C(=O)c3ccccc3)CC2)ccnc1CSc1ccc2nc[nH]c2c1 |
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| InChI | InChI=1S/C29H32N4OS2/c1-21-27(19-36-24-8-9-25-26(18-24)32-20-31-25)30-13-10-28(21)35-17-5-14-33-15-11-23(12-16-33)29(34)22-6-3-2-4-7-22/h2-4,6-10,13,18,20,23H,5,11-12,14-17,19H2,1H3,(H,31,32) |
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| InChIKey | OSCQZUUXOFEQFX-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.74 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone (CID 139767725) is [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone is Cc1c(SCCCN2CCC(C(=O)c3ccccc3)CC2)ccnc1CSc1ccc2nc[nH]c2c1.
What is the InChIKey of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is OSCQZUUXOFEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4OS2/c1-21-27(19-36-24-8-9-25-26(18-24)32-20-31-25)30-13-10-28(21)35-17-5-14-33-15-11-23(12-16-33)29(34)22-6-3-2-4-7-22/h2-4,6-10,13,18,20,23H,5,11-12,14-17,19H2,1H3,(H,31,32).
What are the key properties of [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone?
[1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 516.74 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[2-(3H-benzimidazol-5-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 139767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).