(4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C27H39N3O8S — CID 162784677

About (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 162784677) has the molecular formula C27H39N3O8S and a molecular weight of 565.69 g/mol. Its IUPAC name is (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 162784677
• Molecular Formula: C27H39N3O8S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.25
• IUPAC Name: (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/CC(=O)COCCOCCOC)=N2)oc(=O)c1
• InChI: InChI=1S/C27H39N3O8S/c1-6-8-22(23-14-21(37-9-7-2)15-24(32)38-23)29-26(33)27(4)18-39-25(30-27)19(3)28-16-20(31)17-36-13-12-35-11-10-34-5/h7,14-15,22H,2,6,8-13,16-18H2,1,3-5H3,(H,29,33)/b28-19+/t22-,27+/m1/s1
• InChIKey: VRSFDVSJPQFDSK-AYBVBNPHSA-N
• XLogP: 2.78
• TPSA: 138.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 162784677) is (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is C=CCOc1cc([C@@H](CCC)NC(=O)[C@]2(C)CSC(/C(C)=N/CC(=O)COCCOCCOC)=N2)oc(=O)c1.

What is the InChIKey of (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is VRSFDVSJPQFDSK-AYBVBNPHSA-N. The full InChI is InChI=1S/C27H39N3O8S/c1-6-8-22(23-14-21(37-9-7-2)15-24(32)38-23)29-26(33)27(4)18-39-25(30-27)19(3)28-16-20(31)17-36-13-12-35-11-10-34-5/h7,14-15,22H,2,6,8-13,16-18H2,1,3-5H3,(H,29,33)/b28-19+/t22-,27+/m1/s1.

What are the key properties of (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

(4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 2.78, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[N-[3-[2-(2-methoxyethoxy)ethoxy]-2-oxopropyl]-C-methylcarbonimidoyl]-4-methyl-N-[(1R)-1-(6-oxo-4-prop-2-enoxypyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162784677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).