About 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622073) has the molecular formula C27H31F3N6O4S
and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| PubChem CID | 118622073 |
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| Molecular Formula | C27H31F3N6O4S |
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| Molecular Weight | 592.64 g/mol |
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| Exact Mass | 592.21 |
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| IUPAC Name | 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| SMILES | O=C(CC1CCSCC1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1 |
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| InChI | InChI=1S/C27H31F3N6O4S/c28-27(29,30)40-22-5-3-4-20(14-22)17-31-26(39)23-18-36(34-33-23)10-2-1-9-35-11-6-21(16-25(35)38)32-24(37)15-19-7-12-41-13-8-19/h3-6,11,14,16,18-19H,1-2,7-10,12-13,15,17H2,(H,31,39)(H,32,37) |
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| InChIKey | HZPGXICEDBEMLY-UHFFFAOYSA-N |
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| XLogP | 4.22 |
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| TPSA | 120.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.64 |
| LogP ≤ 5 | 4.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622073) is 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(CC1CCSCC1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.
What is the InChIKey of 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is HZPGXICEDBEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c28-27(29,30)40-22-5-3-4-20(14-22)17-31-26(39)23-18-36(34-33-23)10-2-1-9-35-11-6-21(16-25(35)38)32-24(37)15-19-7-12-41-13-8-19/h3-6,11,14,16,18-19H,1-2,7-10,12-13,15,17H2,(H,31,39)(H,32,37).
What are the key properties of 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).