(4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate

C76H112F3N9O25S4 — CID 172940124

About (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate

(4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate (PubChem CID 172940124) has the molecular formula C76H112F3N9O25S4 and a molecular weight of 1737.03 g/mol. Its IUPAC name is (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 172940124
• Molecular Formula: C76H112F3N9O25S4
• Molecular Weight: 1737.03 g/mol
• Exact Mass: 1735.66
• IUPAC Name: (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate
• SMILES: C.C.CCC[C@@H](NC(=O)[C@@H]1CSC(/C(C)=N/O)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)=O)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H]([NH3+])c1cc(OC)cc(=O)o1.CCOC(C)(OCC)C1=NCCS1.O=C([O-])C(F)(F)F.O=C=O
• InChI: InChI=1S/C20H30N2O6S.C16H21N3O5S.C16H20N2O5S.C10H15NO3.C9H17NO2S.C2HF3O2.CO2.2CH4/c1-6-9-14(16-10-13(25-5)11-17(23)28-16)21-18(24)15-12-29-19(22-15)20(4,26-7-2)27-8-3;1-4-5-11(13-6-10(23-3)7-14(20)24-13)17-15(21)12-8-25-16(18-12)9(2)19-22;1-4-5-11(13-6-10(22-3)7-14(20)23-13)17-15(21)12-8-24-16(18-12)9(2)19;1-3-4-8(11)9-5-7(13-2)6-10(12)14-9;1-4-11-9(3,12-5-2)8-10-6-7-13-8;3-2(4,5)1(6)7;2-1-3;;/h10-11,14-15H,6-9,12H2,1-5H3,(H,21,24);6-7,11-12,22H,4-5,8H2,1-3H3,(H,17,21);6-7,11-12H,4-5,8H2,1-3H3,(H,17,21);5-6,8H,3-4,11H2,1-2H3;4-7H2,1-3H3;(H,6,7);;2*1H4/b;19-9+;;;;;;;/t14-,15+;2*11-,12+;8-;;;;;/m1111...../s1
• InChIKey: HOPFGBGSZUWFLQ-RGGWGGCJSA-N
• XLogP: 9.23
• TPSA: 482.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.03
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

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': '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-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate (CID 172940124) is (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate.

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

The canonical SMILES for (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate is C.C.CCC[C@@H](NC(=O)[C@@H]1CSC(/C(C)=N/O)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)(OCC)OCC)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)=O)=N1)c1cc(OC)cc(=O)o1.CCC[C@@H]([NH3+])c1cc(OC)cc(=O)o1.CCOC(C)(OCC)C1=NCCS1.O=C([O-])C(F)(F)F.O=C=O.

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

The InChIKey is HOPFGBGSZUWFLQ-RGGWGGCJSA-N. The full InChI is InChI=1S/C20H30N2O6S.C16H21N3O5S.C16H20N2O5S.C10H15NO3.C9H17NO2S.C2HF3O2.CO2.2CH4/c1-6-9-14(16-10-13(25-5)11-17(23)28-16)21-18(24)15-12-29-19(22-15)20(4,26-7-2)27-8-3;1-4-5-11(13-6-10(23-3)7-14(20)24-13)17-15(21)12-8-25-16(18-12)9(2)19-22;1-4-5-11(13-6-10(22-3)7-14(20)23-13)17-15(21)12-8-24-16(18-12)9(2)19;1-3-4-8(11)9-5-7(13-2)6-10(12)14-9;1-4-11-9(3,12-5-2)8-10-6-7-13-8;3-2(4,5)1(6)7;2-1-3;;/h10-11,14-15H,6-9,12H2,1-5H3,(H,21,24);6-7,11-12,22H,4-5,8H2,1-3H3,(H,17,21);6-7,11-12H,4-5,8H2,1-3H3,(H,17,21);5-6,8H,3-4,11H2,1-2H3;4-7H2,1-3H3;(H,6,7);;2*1H4/b;19-9+;;;;;;;/t14-,15+;2*11-,12+;8-;;;;;/m1111...../s1.

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

(4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1737.03 g/mol, XLogP of 9.23, 34 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-acetyl-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;(4R)-2-(1,1-diethoxyethyl)-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;methane;[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).