(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate

C74H103F3N9O21S4- — CID 172945289

IUPAC(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCC[C@@H](N)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)(OCC)OCC)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cccc(=O)o1.CCOC(C)(OCC)C1=N[C@](C)(C(=O)O)CS1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H30N2O5S.C16H21N3O4S.C16H20N2O4S.C11H19NO4S.C9H13NO2.C2HF3O2/c1-6-10-14(15-11-9-12-16(23)27-15)21-17(24)19(4)13-28-18(22-19)20(5,25-7-2)26-8-3;1-4-6-11(12-7-5-8-13(20)23-12)17-15(21)16(3)9-24-14(18-16)10(2)19-22;1-4-6-11(12-7-5-8-13(20)22-12)17-15(21)16(3)9-23-14(18-16)10(2)19;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;1-2-4-7(10)8-5-3-6-9(11)12-8;3-2(4,5)1(6)7/h9,11-12,14H,6-8,10,13H2,1-5H3,(H,21,24);5,7-8,11,22H,4,6,9H2,1-3H3,(H,17,21);5,7-8,11H,4,6,9H2,1-3H3,(H,17,21);5-7H2,1-4H3,(H,13,14);3,5-7H,2,4,10H2,1H3;(H,6,7)/p-1/b;19-10+;;;;/t14-,19+;2*11-,16+;10-;7-;/m11101./s1
InChIKeyLWSMJBCDJCEEPD-XGMRJQHZSA-M
MW1639.94 g/mol
LogP10.23
Rot. Bonds31

About (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate

(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 172945289) has the molecular formula C74H103F3N9O21S4- and a molecular weight of 1639.94 g/mol. Its IUPAC name is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID172945289
Molecular FormulaC74H103F3N9O21S4-
Molecular Weight1639.94 g/mol
Exact Mass1638.61
IUPAC Name(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCC[C@@H](N)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)(OCC)OCC)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cccc(=O)o1.CCOC(C)(OCC)C1=N[C@](C)(C(=O)O)CS1.O=C([O-])C(F)(F)F
InChIInChI=1S/C20H30N2O5S.C16H21N3O4S.C16H20N2O4S.C11H19NO4S.C9H13NO2.C2HF3O2/c1-6-10-14(15-11-9-12-16(23)27-15)21-17(24)19(4)13-28-18(22-19)20(5,25-7-2)26-8-3;1-4-6-11(12-7-5-8-13(20)23-12)17-15(21)16(3)9-24-14(18-16)10(2)19-22;1-4-6-11(12-7-5-8-13(20)22-12)17-15(21)16(3)9-23-14(18-16)10(2)19;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;1-2-4-7(10)8-5-3-6-9(11)12-8;3-2(4,5)1(6)7/h9,11-12,14H,6-8,10,13H2,1-5H3,(H,21,24);5,7-8,11,22H,4,6,9H2,1-3H3,(H,17,21);5,7-8,11H,4,6,9H2,1-3H3,(H,17,21);5-7H2,1-4H3,(H,13,14);3,5-7H,2,4,10H2,1H3;(H,6,7)/p-1/b;19-10+;;;;/t14-,19+;2*11-,16+;10-;7-;/m11101./s1
InChIKeyLWSMJBCDJCEEPD-XGMRJQHZSA-M
XLogP10.23
TPSA447.61 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001639.94
LogP ≤ 510.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

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'}

Analyze (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate (CID 172945289) is (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate is CCC[C@@H](N)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/O)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)(OCC)OCC)=N1)c1cccc(=O)o1.CCC[C@@H](NC(=O)[C@]1(C)CSC(C(C)=O)=N1)c1cccc(=O)o1.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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is LWSMJBCDJCEEPD-XGMRJQHZSA-M. The full InChI is InChI=1S/C20H30N2O5S.C16H21N3O4S.C16H20N2O4S.C11H19NO4S.C9H13NO2.C2HF3O2/c1-6-10-14(15-11-9-12-16(23)27-15)21-17(24)19(4)13-28-18(22-19)20(5,25-7-2)26-8-3;1-4-6-11(12-7-5-8-13(20)23-12)17-15(21)16(3)9-24-14(18-16)10(2)19-22;1-4-6-11(12-7-5-8-13(20)22-12)17-15(21)16(3)9-23-14(18-16)10(2)19;1-5-15-11(4,16-6-2)8-12-10(3,7-17-8)9(13)14;1-2-4-7(10)8-5-3-6-9(11)12-8;3-2(4,5)1(6)7/h9,11-12,14H,6-8,10,13H2,1-5H3,(H,21,24);5,7-8,11,22H,4,6,9H2,1-3H3,(H,17,21);5,7-8,11H,4,6,9H2,1-3H3,(H,17,21);5-7H2,1-4H3,(H,13,14);3,5-7H,2,4,10H2,1H3;(H,6,7)/p-1/b;19-10+;;;;/t14-,19+;2*11-,16+;10-;7-;/m11101./s1.
What are the key properties of (4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate?
(4R)-2-acetyl-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 1639.94 g/mol, XLogP of 10.23, 31 rotatable bonds, 6 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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;6-[(1R)-1-aminobutyl]pyran-2-one;(4R)-2-(1,1-diethoxyethyl)-4-methyl-N-[(1R)-1-(6-oxopyran-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-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 172945289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).