(4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride

C38H54Cl2FeN6O9S2 — CID 172988740

About (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride

(4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride (PubChem CID 172988740) has the molecular formula C38H54Cl2FeN6O9S2 and a molecular weight of 929.77 g/mol. Its IUPAC name is (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride.

Molecular Properties

• Compound Name: (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride
• PubChem CID: 172988740
• Molecular Formula: C38H54Cl2FeN6O9S2
• Molecular Weight: 929.77 g/mol
• Exact Mass: 928.21
• IUPAC Name: (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride
• SMILES: C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)N)=N2)oc(=O)c1.Cl.Cl.[Fe]
• InChI: InChI=1S/C19H25N3O5S.C19H27N3O4S.2ClH.Fe/c1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25;1-5-7-14(15-9-13(25-8-6-2)10-16(23)26-15)21-18(24)19(4)11-27-17(22-19)12(3)20;;;/h6,9-10,14,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24);6,9-10,12,14H,2,5,7-8,11,20H2,1,3-4H3,(H,21,24);2*1H;/b22-12+;;;;/t14-,19+;12?,14-,19+;;;/m11.../s1
• InChIKey: FNWTWDYMSJVYGC-NLQYNWGYSA-N
• XLogP: 6.17
• TPSA: 220.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.77
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride?

The IUPAC name of (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride (CID 172988740) is (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride.

What is the SMILES notation for (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride?

The canonical SMILES for (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/O)=N2)oc(=O)c1.C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(C(C)N)=N2)oc(=O)c1.Cl.Cl.[Fe].

What is the InChIKey of (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride?

The InChIKey is FNWTWDYMSJVYGC-NLQYNWGYSA-N. The full InChI is InChI=1S/C19H25N3O5S.C19H27N3O4S.2ClH.Fe/c1-5-7-14(15-9-13(26-8-6-2)10-16(23)27-15)20-18(24)19(4)11-28-17(21-19)12(3)22-25;1-5-7-14(15-9-13(25-8-6-2)10-16(23)26-15)21-18(24)19(4)11-27-17(22-19)12(3)20;;;/h6,9-10,14,25H,2,5,7-8,11H2,1,3-4H3,(H,20,24);6,9-10,12,14H,2,5,7-8,11,20H2,1,3-4H3,(H,21,24);2*1H;/b22-12+;;;;/t14-,19+;12?,14-,19+;;;/m11.../s1.

What are the key properties of (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride?

(4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride has a molecular weight of 929.77 g/mol, XLogP of 6.17, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(1-aminoethyl)-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;(4R)-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide;iron;dihydrochloride is sourced from PubChem (CID 172988740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).