About 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate
3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate (PubChem CID 6735087) has the molecular formula C23H22F3N3O4S
and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate.
Molecular Properties
| Compound Name | 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate |
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| PubChem CID | 6735087 |
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| Molecular Formula | C23H22F3N3O4S |
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| Molecular Weight | 493.51 g/mol |
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| Exact Mass | 493.13 |
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| IUPAC Name | 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate |
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| SMILES | COc1ccc(CCCOC(=O)NNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1 |
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| InChI | InChI=1S/C23H22F3N3O4S/c1-14-19(34-21(27-14)16-7-9-17(10-8-16)23(24,25)26)20(30)28-29-22(31)33-13-3-4-15-5-11-18(32-2)12-6-15/h5-12H,3-4,13H2,1-2H3,(H,28,30)(H,29,31) |
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| InChIKey | AXLISAJRMLVHMX-UHFFFAOYSA-N |
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| XLogP | 5.15 |
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| TPSA | 89.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 493.51 |
| LogP ≤ 5 | 5.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate?
The IUPAC name of 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate (CID 6735087) is 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate.
What is the SMILES notation for 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate?
The canonical SMILES for 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate is COc1ccc(CCCOC(=O)NNC(=O)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate?
The InChIKey is AXLISAJRMLVHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-14-19(34-21(27-14)16-7-9-17(10-8-16)23(24,25)26)20(30)28-29-22(31)33-13-3-4-15-5-11-18(32-2)12-6-15/h5-12H,3-4,13H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate?
3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate has a molecular weight of 493.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propyl N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]amino]carbamate is sourced from PubChem (CID 6735087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).