About N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide
N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (PubChem CID 130383846) has the molecular formula C22H25ClFN5O4S2
and a molecular weight of 542.06 g/mol. Its IUPAC name is N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.
Molecular Properties
| Compound Name | N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide |
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| PubChem CID | 130383846 |
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| Molecular Formula | C22H25ClFN5O4S2 |
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| Molecular Weight | 542.06 g/mol |
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| Exact Mass | 541.10 |
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| IUPAC Name | N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide |
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| SMILES | COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1c(F)cncc1Cl |
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| InChI | InChI=1S/C22H25ClFN5O4S2/c1-12(14-4-6-33-7-5-14)27-22-28-13(2)20(34-22)15-8-18(21(32-3)26-9-15)35(30,31)29-19-16(23)10-25-11-17(19)24/h8-12,14H,4-7H2,1-3H3,(H,25,29)(H,27,28) |
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| InChIKey | OTHIQRRTPVFHTQ-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 115.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.06 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The IUPAC name of N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide (CID 130383846) is N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is COc1ncc(-c2sc(NC(C)C3CCOCC3)nc2C)cc1S(=O)(=O)Nc1c(F)cncc1Cl.
What is the InChIKey of N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
The InChIKey is OTHIQRRTPVFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O4S2/c1-12(14-4-6-33-7-5-14)27-22-28-13(2)20(34-22)15-8-18(21(32-3)26-9-15)35(30,31)29-19-16(23)10-25-11-17(19)24/h8-12,14H,4-7H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide?
N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide has a molecular weight of 542.06 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluoro-4-pyridinyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 130383846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).