About [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite
[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite (PubChem CID 166925359) has the molecular formula C19H24F2N4O3S
and a molecular weight of 426.49 g/mol. Its IUPAC name is [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite.
Molecular Properties
| Compound Name | [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite |
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| PubChem CID | 166925359 |
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| Molecular Formula | C19H24F2N4O3S |
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| Molecular Weight | 426.49 g/mol |
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| Exact Mass | 426.15 |
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| IUPAC Name | [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite |
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| SMILES | O=NOC(CNC(=O)C1CCC1)CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1 |
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| InChI | InChI=1S/C19H24F2N4O3S/c20-15-4-13(5-16(21)17(15)25-8-19(9-25)10-29-11-19)22-6-14(28-24-27)7-23-18(26)12-2-1-3-12/h4-5,12,14,22H,1-3,6-11H2,(H,23,26) |
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| InChIKey | BVHHYMKTKYNMHD-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 83.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 29 |
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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 | 426.49 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The IUPAC name of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite (CID 166925359) is [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite.
What is the SMILES notation for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The canonical SMILES for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite is O=NOC(CNC(=O)C1CCC1)CNc1cc(F)c(N2CC3(CSC3)C2)c(F)c1.
What is the InChIKey of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
The InChIKey is BVHHYMKTKYNMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3S/c20-15-4-13(5-16(21)17(15)25-8-19(9-25)10-29-11-19)22-6-14(28-24-27)7-23-18(26)12-2-1-3-12/h4-5,12,14,22H,1-3,6-11H2,(H,23,26).
What are the key properties of [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite?
[1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite has a molecular weight of 426.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclobutanecarbonylamino)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)anilino]propan-2-yl] nitrite is sourced from PubChem (CID 166925359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).