About 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277617) has the molecular formula C27H25N5O3S
and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide |
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| PubChem CID | 134277617 |
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| Molecular Formula | C27H25N5O3S |
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| Molecular Weight | 499.60 g/mol |
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| Exact Mass | 499.17 |
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| IUPAC Name | 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide |
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| SMILES | C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=O)c5)s4)nc4ccccc43)C2)C1 |
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| InChI | InChI=1S/C27H25N5O3S/c1-2-24(34)31-12-10-27(16-31)14-18(15-27)32-20-6-4-3-5-19(20)29-26(32)30-25(35)22-8-7-21(36-22)17-9-11-28-23(33)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,28,33)(H,29,30,35) |
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| InChIKey | KBEOUCGXJVQSTA-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 100.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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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 | 499.60 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277617) is 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=O)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is KBEOUCGXJVQSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-2-24(34)31-12-10-27(16-31)14-18(15-27)32-20-6-4-3-5-19(20)29-26(32)30-25(35)22-8-7-21(36-22)17-9-11-28-23(33)13-17/h2-9,11,13,18H,1,10,12,14-16H2,(H,28,33)(H,29,30,35).
What are the key properties of 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-1H-pyridin-4-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).