(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

C17H23N3O4S — CID 163924510

About (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide

(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (PubChem CID 163924510) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 163924510
• Molecular Formula: C17H23N3O4S
• Molecular Weight: 365.46 g/mol
• Exact Mass: 365.14
• IUPAC Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(O)cc(=O)o1
• InChI: InChI=1S/C17H23N3O4S/c1-5-6-12(13-7-11(21)8-14(22)24-13)19-16(23)17(3)9-25-15(20-17)10(2)18-4/h7-8,12,21H,5-6,9H2,1-4H3,(H,19,23)/b18-10+/t12-,17+/m1/s1
• InChIKey: RSHAXECSNUJJLQ-BANARVHJSA-N
• XLogP: 2.30
• TPSA: 104.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide (CID 163924510) is (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide.

What is the SMILES notation for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The canonical SMILES for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cc(O)cc(=O)o1.

What is the InChIKey of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

The InChIKey is RSHAXECSNUJJLQ-BANARVHJSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-5-6-12(13-7-11(21)8-14(22)24-13)19-16(23)17(3)9-25-15(20-17)10(2)18-4/h7-8,12,21H,5-6,9H2,1-4H3,(H,19,23)/b18-10+/t12-,17+/m1/s1.

What are the key properties of (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide?

(4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(C,N-dimethylcarbonimidoyl)-N-[(1R)-1-(4-hydroxy-6-oxopyran-2-yl)butyl]-4-methyl-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163924510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).