About N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide (PubChem CID 162481820) has the molecular formula C22H18FN5O2S
and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide |
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| PubChem CID | 162481820 |
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| Molecular Formula | C22H18FN5O2S |
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| Molecular Weight | 435.48 g/mol |
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| Exact Mass | 435.12 |
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| IUPAC Name | N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide |
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| SMILES | N#CN1CC2CC[C@]2(NC(=O)c2ncc(-c3cnccc3Oc3ccc(F)cc3)s2)C1 |
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| InChI | InChI=1S/C22H18FN5O2S/c23-15-1-3-16(4-2-15)30-18-6-8-25-9-17(18)19-10-26-21(31-19)20(29)27-22-7-5-14(22)11-28(12-22)13-24/h1-4,6,8-10,14H,5,7,11-12H2,(H,27,29)/t14?,22-/m0/s1 |
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| InChIKey | JDSLBEKZEMPKQZ-JDMGRSRBSA-N |
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| XLogP | 3.81 |
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| TPSA | 91.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 435.48 |
| LogP ≤ 5 | 3.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide (CID 162481820) is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is N#CN1CC2CC[C@]2(NC(=O)c2ncc(-c3cnccc3Oc3ccc(F)cc3)s2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
The InChIKey is JDSLBEKZEMPKQZ-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-15-1-3-16(4-2-15)30-18-6-8-25-9-17(18)19-10-26-21(31-19)20(29)27-22-7-5-14(22)11-28(12-22)13-24/h1-4,6,8-10,14H,5,7,11-12H2,(H,27,29)/t14?,22-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide?
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[4-(4-fluorophenoxy)-3-pyridinyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 162481820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).