About N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (PubChem CID 155085452) has the molecular formula C25H14ClF3N4OS2
and a molecular weight of 543.00 g/mol. Its IUPAC name is N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.
Molecular Properties
| Compound Name | N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine |
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| PubChem CID | 155085452 |
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| Molecular Formula | C25H14ClF3N4OS2 |
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| Molecular Weight | 543.00 g/mol |
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| Exact Mass | 542.02 |
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| IUPAC Name | N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine |
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| SMILES | Fc1ccc(-c2cc(-c3cccnc3)c(Oc3cc(F)c(SNc4cscn4)cc3Cl)cn2)cc1F |
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| InChI | InChI=1S/C25H14ClF3N4OS2/c26-17-8-24(36-33-25-12-35-13-32-25)20(29)9-22(17)34-23-11-31-21(14-3-4-18(27)19(28)6-14)7-16(23)15-2-1-5-30-10-15/h1-13,33H |
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| InChIKey | BGKRBPCKRRSCLN-UHFFFAOYSA-N |
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| XLogP | 8.25 |
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| TPSA | 59.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.00 |
| LogP ≤ 5 | 8.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The IUPAC name of N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine (CID 155085452) is N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine.
What is the SMILES notation for N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The canonical SMILES for N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is Fc1ccc(-c2cc(-c3cccnc3)c(Oc3cc(F)c(SNc4cscn4)cc3Cl)cn2)cc1F.
What is the InChIKey of N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
The InChIKey is BGKRBPCKRRSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF3N4OS2/c26-17-8-24(36-33-25-12-35-13-32-25)20(29)9-22(17)34-23-11-31-21(14-3-4-18(27)19(28)6-14)7-16(23)15-2-1-5-30-10-15/h1-13,33H.
What are the key properties of N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine?
N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine has a molecular weight of 543.00 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[[6-(3,4-difluorophenyl)-4-pyridin-3-yl-3-pyridinyl]oxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine is sourced from PubChem (CID 155085452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).