(4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate

C97H140F3N12O32S5- — CID 163753799

About (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate

(4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate (PubChem CID 163753799) has the molecular formula C97H140F3N12O32S5- and a molecular weight of 2203.57 g/mol. Its IUPAC name is (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate
• PubChem CID: 163753799
• Molecular Formula: C97H140F3N12O32S5-
• Molecular Weight: 2203.57 g/mol
• Exact Mass: 2201.83
• IUPAC Name: (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate
• SMILES: C.CCC[C@H](N)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(/C(C)=N\O)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cc(OC)cc(=O)o1.CCOC(C)(OCC)C1=N[C@@H](C)CS1.O=C([O-])C(F)(F)F.O=C=O.O=CO
• InChI: InChI=1S/C21H32N2O6S.2C17H23N3O5S.C17H22N2O5S.C10H15NO3.C10H19NO2S.C2HF3O2.CH2O2.CO2.CH4/c1-7-10-15(16-11-14(26-6)12-17(24)29-16)22-18(25)20(4)13-30-19(23-20)21(5,27-8-2)28-9-3;2*1-5-6-12(13-7-11(24-4)8-14(21)25-13)18-16(22)17(3)9-26-15(19-17)10(2)20-23;1-5-6-12(13-7-11(23-4)8-14(21)24-13)18-16(22)17(3)9-25-15(19-17)10(2)20;1-3-4-8(11)9-5-7(13-2)6-10(12)14-9;1-5-12-10(4,13-6-2)9-11-8(3)7-14-9;3-2(4,5)1(6)7;2*2-1-3;/h11-12,15H,7-10,13H2,1-6H3,(H,22,25);2*7-8,12,23H,5-6,9H2,1-4H3,(H,18,22);7-8,12H,5-6,9H2,1-4H3,(H,18,22);5-6,8H,3-4,11H2,1-2H3;8H,5-7H2,1-4H3;(H,6,7);1H,(H,2,3);;1H4/p-1/b;20-10+;20-10-;;;;;;;/t15-,20-;3*12-,17-;2*8-;;;;/m000000..../s1
• InChIKey: BNVWHODHFXGMFB-YNSUUOTOSA-M
• XLogP: 12.93
• TPSA: 632.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 41
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.57
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate?

The IUPAC name of (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate (CID 163753799) is (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate.

What is the SMILES notation for (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate?

The canonical SMILES for (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate is C.CCC[C@H](N)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(/C(C)=N\O)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1.CCC[C@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cc(OC)cc(=O)o1.CCOC(C)(OCC)C1=N[C@@H](C)CS1.O=C([O-])C(F)(F)F.O=C=O.O=CO.

What is the InChIKey of (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate?

The InChIKey is BNVWHODHFXGMFB-YNSUUOTOSA-M. The full InChI is InChI=1S/C21H32N2O6S.2C17H23N3O5S.C17H22N2O5S.C10H15NO3.C10H19NO2S.C2HF3O2.CH2O2.CO2.CH4/c1-7-10-15(16-11-14(26-6)12-17(24)29-16)22-18(25)20(4)13-30-19(23-20)21(5,27-8-2)28-9-3;2*1-5-6-12(13-7-11(24-4)8-14(21)25-13)18-16(22)17(3)9-26-15(19-17)10(2)20-23;1-5-6-12(13-7-11(23-4)8-14(21)24-13)18-16(22)17(3)9-25-15(19-17)10(2)20;1-3-4-8(11)9-5-7(13-2)6-10(12)14-9;1-5-12-10(4,13-6-2)9-11-8(3)7-14-9;3-2(4,5)1(6)7;2*2-1-3;/h11-12,15H,7-10,13H2,1-6H3,(H,22,25);2*7-8,12,23H,5-6,9H2,1-4H3,(H,18,22);7-8,12H,5-6,9H2,1-4H3,(H,18,22);5-6,8H,3-4,11H2,1-2H3;8H,5-7H2,1-4H3;(H,6,7);1H,(H,2,3);;1H4/p-1/b;20-10+;20-10-;;;;;;;/t15-,20-;3*12-,17-;2*8-;;;;/m000000..../s1.

What are the key properties of (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate?

(4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate has a molecular weight of 2203.57 g/mol, XLogP of 12.93, 41 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-acetyl-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;6-[(1S)-1-aminobutyl]-4-methoxypyran-2-one;carbon dioxide;(4R)-2-(1,1-diethoxyethyl)-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4S)-2-(1,1-diethoxyethyl)-4-methyl-4,5-dihydro-1,3-thiazole;formic acid;(4R)-2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide;methane;2,2,2-trifluoroacetate is sourced from PubChem (CID 163753799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).