(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate

C86H124F3N13O21S4 — CID 172953112

IUPAC(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)=O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@H]([NH3+])CCC)[nH]c(=O)c1.CCOC(C)(OCC)C1=N[C@](C)(C(=O)O)CS1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H35N3O5S.C19H26N4O4S.C19H25N3O4S.C12H18N2O2.C11H19NO4S.C2HF3O2/c1-7-11-17(18-13-16(29-12-8-2)14-19(27)24-18)25-20(28)22(5)15-32-21(26-22)23(6,30-9-3)31-10-4;1-5-7-14(15-9-13(27-8-6-2)10-16(24)20-15)21-18(25)19(4)11-28-17(22-19)12(3)23-26;1-5-7-14(15-9-13(26-8-6-2)10-16(24)20-15)21-18(25)19(4)11-27-17(22-19)12(3)23;1-3-5-10(13)11-7-9(16-6-4-2)8-12(15)14-11;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;3-2(4,5)1(6)7/h8,13-14,17H,2,7,9-12,15H2,1,3-6H3,(H,24,27)(H,25,28);6,9-10,14,26H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);4,7-8,10H,2-3,5-6,13H2,1H3,(H,14,15);5-7H2,1-4H3,(H,13,14);(H,6,7)/b;23-12+;;;;/t17-,22+;2*14-,19+;2*10-;/m11110./s1
InChIKeyZLOISLKHRFIQGY-OZWRKHPJSA-N
MW1861.27 g/mol
LogP10.72
Rot. Bonds43

About (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate

(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate (PubChem CID 172953112) has the molecular formula C86H124F3N13O21S4 and a molecular weight of 1861.27 g/mol. Its IUPAC name is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-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-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate
PubChem CID172953112
Molecular FormulaC86H124F3N13O21S4
Molecular Weight1861.27 g/mol
Exact Mass1859.79
IUPAC Name(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate
SMILESC=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)=O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@H]([NH3+])CCC)[nH]c(=O)c1.CCOC(C)(OCC)C1=N[C@](C)(C(=O)O)CS1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H35N3O5S.C19H26N4O4S.C19H25N3O4S.C12H18N2O2.C11H19NO4S.C2HF3O2/c1-7-11-17(18-13-16(29-12-8-2)14-19(27)24-18)25-20(28)22(5)15-32-21(26-22)23(6,30-9-3)31-10-4;1-5-7-14(15-9-13(27-8-6-2)10-16(24)20-15)21-18(25)19(4)11-28-17(22-19)12(3)23-26;1-5-7-14(15-9-13(26-8-6-2)10-16(24)20-15)21-18(25)19(4)11-27-17(22-19)12(3)23;1-3-5-10(13)11-7-9(16-6-4-2)8-12(15)14-11;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;3-2(4,5)1(6)7/h8,13-14,17H,2,7,9-12,15H2,1,3-6H3,(H,24,27)(H,25,28);6,9-10,14,26H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);4,7-8,10H,2-3,5-6,13H2,1H3,(H,14,15);5-7H2,1-4H3,(H,13,14);(H,6,7)/b;23-12+;;;;/t17-,22+;2*14-,19+;2*10-;/m11110./s1
InChIKeyZLOISLKHRFIQGY-OZWRKHPJSA-N
XLogP10.72
TPSA496.75 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds43
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001861.27
LogP ≤ 510.72
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

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'}

Analyze (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-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-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate (CID 172953112) is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-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-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-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-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)(OCC)OCC)=N2)[nH]c(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)=O)=N2)[nH]c(=O)c1.C=CCOc1cc([C@H]([NH3+])CCC)[nH]c(=O)c1.CCOC(C)(OCC)C1=N[C@](C)(C(=O)O)CS1.O=C([O-])C(F)(F)F.
What is the InChIKey of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ZLOISLKHRFIQGY-OZWRKHPJSA-N. The full InChI is InChI=1S/C23H35N3O5S.C19H26N4O4S.C19H25N3O4S.C12H18N2O2.C11H19NO4S.C2HF3O2/c1-7-11-17(18-13-16(29-12-8-2)14-19(27)24-18)25-20(28)22(5)15-32-21(26-22)23(6,30-9-3)31-10-4;1-5-7-14(15-9-13(27-8-6-2)10-16(24)20-15)21-18(25)19(4)11-28-17(22-19)12(3)23-26;1-5-7-14(15-9-13(26-8-6-2)10-16(24)20-15)21-18(25)19(4)11-27-17(22-19)12(3)23;1-3-5-10(13)11-7-9(16-6-4-2)8-12(15)14-11;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;3-2(4,5)1(6)7/h8,13-14,17H,2,7,9-12,15H2,1,3-6H3,(H,24,27)(H,25,28);6,9-10,14,26H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);6,9-10,14H,2,5,7-8,11H2,1,3-4H3,(H,20,24)(H,21,25);4,7-8,10H,2-3,5-6,13H2,1H3,(H,14,15);5-7H2,1-4H3,(H,13,14);(H,6,7)/b;23-12+;;;;/t17-,22+;2*14-,19+;2*10-;/m11110./s1.
What are the key properties of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate?
(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 1861.27 g/mol, XLogP of 10.72, 43 rotatable bonds, 10 hydrogen bond donors, and 29 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-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-(1,1-diethoxyethyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;[(1R)-1-(6-oxo-4-prop-2-enoxy-1H-pyridin-2-yl)butyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172953112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).