About (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
(3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 158776973) has the molecular formula C23H23FN4O4S2
and a molecular weight of 502.59 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
Molecular Properties
| Compound Name | (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one |
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| PubChem CID | 158776973 |
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| Molecular Formula | C23H23FN4O4S2 |
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| Molecular Weight | 502.59 g/mol |
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| Exact Mass | 502.11 |
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| IUPAC Name | (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one |
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| SMILES | [C-]#[N+]c1cc(S(=O)(=O)C2CC2)c2cnn([C@@H](CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1 |
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| InChI | InChI=1S/C23H23FN4O4S2/c1-25-15-9-18-17(21(10-15)34(30,31)16-2-3-16)12-27-28(18)19(8-14-4-6-32-7-5-14)20(29)11-23-26-13-22(24)33-23/h9-10,12-14,16,19H,2-8,11H2/t19-/m0/s1 |
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| InChIKey | IQOXTOOBZKSCAB-IBGZPJMESA-N |
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| XLogP | 4.29 |
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| TPSA | 95.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.59 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 158776973) is (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is [C-]#[N+]c1cc(S(=O)(=O)C2CC2)c2cnn([C@@H](CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1.
What is the InChIKey of (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is IQOXTOOBZKSCAB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23FN4O4S2/c1-25-15-9-18-17(21(10-15)34(30,31)16-2-3-16)12-27-28(18)19(8-14-4-6-32-7-5-14)20(29)11-23-26-13-22(24)33-23/h9-10,12-14,16,19H,2-8,11H2/t19-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?
(3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 158776973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).