(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate

C86H120F3N9O21S4 — CID 172981331

About (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate

(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate (PubChem CID 172981331) has the molecular formula C86H120F3N9O21S4 and a molecular weight of 1801.21 g/mol. Its IUPAC name is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 172981331
• Molecular Formula: C86H120F3N9O21S4
• Molecular Weight: 1801.21 g/mol
• Exact Mass: 1799.74
• IUPAC Name: (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate
• SMILES: C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)oc(=O)c1.C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)=O)=N2)oc(=O)c1.C=CCc1cc([C@H]([NH3+])CCC)oc(=O)c1.CCOC(C)(OCC)C1=N[C@@H](C)CS1.O=C([O-])C(F)(F)F.O=C=O
• InChI: InChI=1S/C23H34N2O5S.C19H25N3O4S.C19H24N2O4S.C12H17NO2.C10H19NO2S.C2HF3O2.CO2/c1-7-11-16-13-18(30-19(26)14-16)17(12-8-2)24-20(27)22(5)15-31-21(25-22)23(6,28-9-3)29-10-4;1-5-7-13-9-15(26-16(23)10-13)14(8-6-2)20-18(24)19(4)11-27-17(21-19)12(3)22-25;1-5-7-13-9-15(25-16(23)10-13)14(8-6-2)20-18(24)19(4)11-26-17(21-19)12(3)22;1-3-5-9-7-11(10(13)6-4-2)15-12(14)8-9;1-5-12-10(4,13-6-2)9-11-8(3)7-14-9;3-2(4,5)1(6)7;2-1-3/h7,13-14,17H,1,8-12,15H2,2-6H3,(H,24,27);5,9-10,14,25H,1,6-8,11H2,2-4H3,(H,20,24);5,9-10,14H,1,6-8,11H2,2-4H3,(H,20,24);3,7-8,10H,1,4-6,13H2,2H3;8H,5-7H2,1-4H3;(H,6,7);/b;22-12+;;;;;/t17-,22+;2*14-,19+;10-;8-;;/m11110../s1
• InChIKey: JGCXGBCNHDGYQZ-JAMQEUAYSA-N
• XLogP: 12.39
• TPSA: 446.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.21
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate (CID 172981331) is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate is C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)oc(=O)c1.C=CCc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)=O)=N2)oc(=O)c1.C=CCc1cc([C@H]([NH3+])CCC)oc(=O)c1.CCOC(C)(OCC)C1=N[C@@H](C)CS1.O=C([O-])C(F)(F)F.O=C=O.

What is the InChIKey of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate?

The InChIKey is JGCXGBCNHDGYQZ-JAMQEUAYSA-N. The full InChI is InChI=1S/C23H34N2O5S.C19H25N3O4S.C19H24N2O4S.C12H17NO2.C10H19NO2S.C2HF3O2.CO2/c1-7-11-16-13-18(30-19(26)14-16)17(12-8-2)24-20(27)22(5)15-31-21(25-22)23(6,28-9-3)29-10-4;1-5-7-13-9-15(26-16(23)10-13)14(8-6-2)20-18(24)19(4)11-27-17(21-19)12(3)22-25;1-5-7-13-9-15(25-16(23)10-13)14(8-6-2)20-18(24)19(4)11-26-17(21-19)12(3)22;1-3-5-9-7-11(10(13)6-4-2)15-12(14)8-9;1-5-12-10(4,13-6-2)9-11-8(3)7-14-9;3-2(4,5)1(6)7;2-1-3/h7,13-14,17H,1,8-12,15H2,2-6H3,(H,24,27);5,9-10,14,25H,1,6-8,11H2,2-4H3,(H,20,24);5,9-10,14H,1,6-8,11H2,2-4H3,(H,20,24);3,7-8,10H,1,4-6,13H2,2H3;8H,5-7H2,1-4H3;(H,6,7);/b;22-12+;;;;;/t17-,22+;2*14-,19+;10-;8-;;/m11110../s1.

What are the key properties of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate?

(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1801.21 g/mol, XLogP of 12.39, 38 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;carbon dioxide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enylpyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172981331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).