About [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 91383798) has the molecular formula C22H28N6O3S
and a molecular weight of 456.57 g/mol. Its IUPAC name is [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate |
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| PubChem CID | 91383798 |
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| Molecular Formula | C22H28N6O3S |
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| Molecular Weight | 456.57 g/mol |
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| Exact Mass | 456.19 |
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| IUPAC Name | [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate |
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| SMILES | CC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCN(CCc4ccc[nH]4)CC3)cn2)c1O |
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| InChI | InChI=1S/C22H28N6O3S/c1-15(2)19-20(29)28(21(32)25-19)18-6-5-17(14-24-18)31-22(30)27-12-10-26(11-13-27)9-7-16-4-3-8-23-16/h3-6,8,14-15,23,29H,7,9-13H2,1-2H3,(H,25,32) |
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| InChIKey | FNZQRSFEDHMDJP-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 102.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.57 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 91383798) is [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is CC(C)c1[nH]c(=S)n(-c2ccc(OC(=O)N3CCN(CCc4ccc[nH]4)CC3)cn2)c1O.
What is the InChIKey of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is FNZQRSFEDHMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-15(2)19-20(29)28(21(32)25-19)18-6-5-17(14-24-18)31-22(30)27-12-10-26(11-13-27)9-7-16-4-3-8-23-16/h3-6,8,14-15,23,29H,7,9-13H2,1-2H3,(H,25,32).
What are the key properties of [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91383798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).