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

C17H23N3O3S — CID 163769864

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

(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 163769864) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 163769864
• Molecular Formula: C17H23N3O3S
• Molecular Weight: 349.46 g/mol
• Exact Mass: 349.15
• IUPAC Name: (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cccc(=O)o1
• InChI: InChI=1S/C17H23N3O3S/c1-5-7-12(13-8-6-9-14(21)23-13)19-16(22)17(3)10-24-15(20-17)11(2)18-4/h6,8-9,12H,5,7,10H2,1-4H3,(H,19,22)/b18-11+/t12-,17+/m1/s1
• InChIKey: IFTYWKOKRPTCAB-HMHNYDQWSA-N
• XLogP: 2.59
• TPSA: 84.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.46
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 163769864) is (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is CCC[C@@H](NC(=O)[C@]1(C)CSC(/C(C)=N/C)=N1)c1cccc(=O)o1.

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

The InChIKey is IFTYWKOKRPTCAB-HMHNYDQWSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-7-12(13-8-6-9-14(21)23-13)19-16(22)17(3)10-24-15(20-17)11(2)18-4/h6,8-9,12H,5,7,10H2,1-4H3,(H,19,22)/b18-11+/t12-,17+/m1/s1.

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

(4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(C,N-dimethylcarbonimidoyl)-4-methyl-N-[(1R)-1-(6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163769864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).