About N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide
N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (PubChem CID 164876645) has the molecular formula C22H28N6OS
and a molecular weight of 424.57 g/mol. Its IUPAC name is N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.
Molecular Properties
| Compound Name | N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide |
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| PubChem CID | 164876645 |
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| Molecular Formula | C22H28N6OS |
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| Molecular Weight | 424.57 g/mol |
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| Exact Mass | 424.20 |
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| IUPAC Name | N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide |
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| SMILES | Cc1cc(-c2[nH]c3cc(C(=O)N4CC(N(C)C)C4)sc3c2C(C)C)cnc1/N=C/N |
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| InChI | InChI=1S/C22H28N6OS/c1-12(2)18-19(14-6-13(3)21(24-8-14)25-11-23)26-16-7-17(30-20(16)18)22(29)28-9-15(10-28)27(4)5/h6-8,11-12,15,26H,9-10H2,1-5H3,(H2,23,24,25) |
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| InChIKey | YIBLKPIQDURXQC-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 90.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 424.57 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?
The IUPAC name of N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide (CID 164876645) is N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide.
What is the SMILES notation for N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?
The canonical SMILES for N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is Cc1cc(-c2[nH]c3cc(C(=O)N4CC(N(C)C)C4)sc3c2C(C)C)cnc1/N=C/N.
What is the InChIKey of N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?
The InChIKey is YIBLKPIQDURXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-12(2)18-19(14-6-13(3)21(24-8-14)25-11-23)26-16-7-17(30-20(16)18)22(29)28-9-15(10-28)27(4)5/h6-8,11-12,15,26H,9-10H2,1-5H3,(H2,23,24,25).
What are the key properties of N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide?
N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide has a molecular weight of 424.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[2-[3-(dimethylamino)azetidine-1-carbonyl]-6-propan-2-yl-4H-thieno[3,2-b]pyrrol-5-yl]-3-methyl-2-pyridinyl]methanimidamide is sourced from PubChem (CID 164876645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).