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

C86H120F3N9O25S4 — CID 172989287

IUPAC(4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate
SMILESCCC[C@@H](NC(=O)[C@@H]1CSC(/C(C)=N/O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)(OCC)OCC)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H]([NH3+])c1cc(OCC2CC2)cc(=O)o1.CCOC(C)(OCC)C1=NCCS1.O=C([O-])C(F)(F)F.O=C=O
InChIInChI=1S/C23H34N2O6S.C19H25N3O5S.C19H24N2O5S.C13H19NO3.C9H17NO2S.C2HF3O2.CO2/c1-5-8-17(19-11-16(12-20(26)31-19)28-13-15-9-10-15)24-21(27)18-14-32-22(25-18)23(4,29-6-2)30-7-3;1-3-4-14(20-18(24)15-10-28-19(21-15)11(2)22-25)16-7-13(8-17(23)27-16)26-9-12-5-6-12;1-3-4-14(20-18(24)15-10-27-19(21-15)11(2)22)16-7-13(8-17(23)26-16)25-9-12-5-6-12;1-2-3-11(14)12-6-10(7-13(15)17-12)16-8-9-4-5-9;1-4-11-9(3,12-5-2)8-10-6-7-13-8;3-2(4,5)1(6)7;2-1-3/h11-12,15,17-18H,5-10,13-14H2,1-4H3,(H,24,27);7-8,12,14-15,25H,3-6,9-10H2,1-2H3,(H,20,24);7-8,12,14-15H,3-6,9-10H2,1-2H3,(H,20,24);6-7,9,11H,2-5,8,14H2,1H3;4-7H2,1-3H3;(H,6,7);/b;22-11+;;;;;/t17-,18+;2*14-,15+;11-;;;/m1111.../s1
InChIKeyIVKJBGYXYQOEGL-BKGSFDPMSA-N
MW1865.21 g/mol
LogP11.08
Rot. Bonds42

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

(4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate (PubChem CID 172989287) has the molecular formula C86H120F3N9O25S4 and a molecular weight of 1865.21 g/mol. Its IUPAC name is (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate
PubChem CID172989287
Molecular FormulaC86H120F3N9O25S4
Molecular Weight1865.21 g/mol
Exact Mass1863.72
IUPAC Name(4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate
SMILESCCC[C@@H](NC(=O)[C@@H]1CSC(/C(C)=N/O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)(OCC)OCC)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H]([NH3+])c1cc(OCC2CC2)cc(=O)o1.CCOC(C)(OCC)C1=NCCS1.O=C([O-])C(F)(F)F.O=C=O
InChIInChI=1S/C23H34N2O6S.C19H25N3O5S.C19H24N2O5S.C13H19NO3.C9H17NO2S.C2HF3O2.CO2/c1-5-8-17(19-11-16(12-20(26)31-19)28-13-15-9-10-15)24-21(27)18-14-32-22(25-18)23(4,29-6-2)30-7-3;1-3-4-14(20-18(24)15-10-28-19(21-15)11(2)22-25)16-7-13(8-17(23)27-16)26-9-12-5-6-12;1-3-4-14(20-18(24)15-10-27-19(21-15)11(2)22)16-7-13(8-17(23)26-16)25-9-12-5-6-12;1-2-3-11(14)12-6-10(7-13(15)17-12)16-8-9-4-5-9;1-4-11-9(3,12-5-2)8-10-6-7-13-8;3-2(4,5)1(6)7;2-1-3/h11-12,15,17-18H,5-10,13-14H2,1-4H3,(H,24,27);7-8,12,14-15,25H,3-6,9-10H2,1-2H3,(H,20,24);7-8,12,14-15H,3-6,9-10H2,1-2H3,(H,20,24);6-7,9,11H,2-5,8,14H2,1H3;4-7H2,1-3H3;(H,6,7);/b;22-11+;;;;;/t17-,18+;2*14-,15+;11-;;;/m1111.../s1
InChIKeyIVKJBGYXYQOEGL-BKGSFDPMSA-N
XLogP11.08
TPSA482.99 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.21
LogP ≤ 511.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate?
The IUPAC name of (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate (CID 172989287) is (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate.
What is the SMILES notation for (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate?
The canonical SMILES for (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate is CCC[C@@H](NC(=O)[C@@H]1CSC(/C(C)=N/O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)(OCC)OCC)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H](NC(=O)[C@@H]1CSC(C(C)=O)=N1)c1cc(OCC2CC2)cc(=O)o1.CCC[C@@H]([NH3+])c1cc(OCC2CC2)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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate?
The InChIKey is IVKJBGYXYQOEGL-BKGSFDPMSA-N. The full InChI is InChI=1S/C23H34N2O6S.C19H25N3O5S.C19H24N2O5S.C13H19NO3.C9H17NO2S.C2HF3O2.CO2/c1-5-8-17(19-11-16(12-20(26)31-19)28-13-15-9-10-15)24-21(27)18-14-32-22(25-18)23(4,29-6-2)30-7-3;1-3-4-14(20-18(24)15-10-28-19(21-15)11(2)22-25)16-7-13(8-17(23)27-16)26-9-12-5-6-12;1-3-4-14(20-18(24)15-10-27-19(21-15)11(2)22)16-7-13(8-17(23)26-16)25-9-12-5-6-12;1-2-3-11(14)12-6-10(7-13(15)17-12)16-8-9-4-5-9;1-4-11-9(3,12-5-2)8-10-6-7-13-8;3-2(4,5)1(6)7;2-1-3/h11-12,15,17-18H,5-10,13-14H2,1-4H3,(H,24,27);7-8,12,14-15,25H,3-6,9-10H2,1-2H3,(H,20,24);7-8,12,14-15H,3-6,9-10H2,1-2H3,(H,20,24);6-7,9,11H,2-5,8,14H2,1H3;4-7H2,1-3H3;(H,6,7);/b;22-11+;;;;;/t17-,18+;2*14-,15+;11-;;;/m1111.../s1.
What are the key properties of (4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate?
(4R)-2-acetyl-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate has a molecular weight of 1865.21 g/mol, XLogP of 11.08, 42 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-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;carbon dioxide;[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]azanium;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole-4-carboxamide;(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4,5-dihydro-1,3-thiazole-4-carboxamide;2-(1,1-diethoxyethyl)-4,5-dihydro-1,3-thiazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 172989287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).