About N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 66690407) has the molecular formula C19H22ClFN4OS
and a molecular weight of 408.93 g/mol. Its IUPAC name is N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
Molecular Properties
| Compound Name | N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| PubChem CID | 66690407 |
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| Molecular Formula | C19H22ClFN4OS |
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| Molecular Weight | 408.93 g/mol |
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| Exact Mass | 408.12 |
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| IUPAC Name | N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| SMILES | Cc1cc(Oc2snc(C(C)(C)F)c2C#N)c(Cl)cc1/N=C/N(C)C(C)C |
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| InChI | InChI=1S/C19H22ClFN4OS/c1-11(2)25(6)10-23-15-8-14(20)16(7-12(15)3)26-18-13(9-22)17(24-27-18)19(4,5)21/h7-8,10-11H,1-6H3/b23-10+ |
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| InChIKey | DMKOPANPMHHSKE-AUEPDCJTSA-N |
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| XLogP | 5.97 |
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| TPSA | 61.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 408.93 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 66690407) is N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is Cc1cc(Oc2snc(C(C)(C)F)c2C#N)c(Cl)cc1/N=C/N(C)C(C)C.
What is the InChIKey of N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is DMKOPANPMHHSKE-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H22ClFN4OS/c1-11(2)25(6)10-23-15-8-14(20)16(7-12(15)3)26-18-13(9-22)17(24-27-18)19(4,5)21/h7-8,10-11H,1-6H3/b23-10+.
What are the key properties of N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 408.93 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-[[4-cyano-3-(2-fluoropropan-2-yl)-1,2-thiazol-5-yl]oxy]-2-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 66690407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).