About tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 134277614) has the molecular formula C29H31N5O4S
and a molecular weight of 545.67 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate |
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| PubChem CID | 134277614 |
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| Molecular Formula | C29H31N5O4S |
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| Molecular Weight | 545.67 g/mol |
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| Exact Mass | 545.21 |
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| IUPAC Name | tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=O)c5)s4)nc4ccccc43)C2)C1 |
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| InChI | InChI=1S/C29H31N5O4S/c1-28(2,3)38-27(37)33-13-11-29(17-33)15-19(16-29)34-21-7-5-4-6-20(21)31-26(34)32-25(36)23-9-8-22(39-23)18-10-12-30-24(35)14-18/h4-10,12,14,19H,11,13,15-17H2,1-3H3,(H,30,35)(H,31,32,36) |
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| InChIKey | ARJKPYBISHLWNL-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 109.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 545.67 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 134277614) is tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5cc[nH]c(=O)c5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is ARJKPYBISHLWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-28(2,3)38-27(37)33-13-11-29(17-33)15-19(16-29)34-21-7-5-4-6-20(21)31-26(34)32-25(36)23-9-8-22(39-23)18-10-12-30-24(35)14-18/h4-10,12,14,19H,11,13,15-17H2,1-3H3,(H,30,35)(H,31,32,36).
What are the key properties of tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 545.67 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(2-oxo-1H-pyridin-4-yl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 134277614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).