About N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine
N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine (PubChem CID 143118148) has the molecular formula C24H27ClF3N3O2S
and a molecular weight of 514.01 g/mol. Its IUPAC name is N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine.
Molecular Properties
| Compound Name | N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine |
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| PubChem CID | 143118148 |
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| Molecular Formula | C24H27ClF3N3O2S |
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| Molecular Weight | 514.01 g/mol |
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| Exact Mass | 513.15 |
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| IUPAC Name | N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine |
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| SMILES | CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCNCNO)c(Cl)c1 |
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| InChI | InChI=1S/C24H27ClF3N3O2S/c1-2-3-4-21-22(34-23(31-21)17-5-8-18(9-6-17)24(26,27)28)14-33-19-10-7-16(20(25)13-19)11-12-29-15-30-32/h5-10,13,29-30,32H,2-4,11-12,14-15H2,1H3 |
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| InChIKey | HFZDFOUOLOUANA-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 66.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.01 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The IUPAC name of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine (CID 143118148) is N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine.
What is the SMILES notation for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The canonical SMILES for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCNCNO)c(Cl)c1.
What is the InChIKey of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
The InChIKey is HFZDFOUOLOUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O2S/c1-2-3-4-21-22(34-23(31-21)17-5-8-18(9-6-17)24(26,27)28)14-33-19-10-7-16(20(25)13-19)11-12-29-15-30-32/h5-10,13,29-30,32H,2-4,11-12,14-15H2,1H3.
What are the key properties of N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine?
N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine has a molecular weight of 514.01 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]ethylamino]methyl]hydroxylamine is sourced from PubChem (CID 143118148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).