(4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

C20H30N4O5S — CID 170086648

About (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide

(4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (PubChem CID 170086648) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• PubChem CID: 170086648
• Molecular Formula: C20H30N4O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.19
• IUPAC Name: (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide
• SMILES: CCCCO/N=C(\C)C1=N[C@](N)(C(=O)N[C@H](CCC)c2cc(OC)cc(=O)o2)CS1
• InChI: InChI=1S/C20H30N4O5S/c1-5-7-9-28-24-13(3)18-23-20(21,12-30-18)19(26)22-15(8-6-2)16-10-14(27-4)11-17(25)29-16/h10-11,15H,5-9,12,21H2,1-4H3,(H,22,26)/b24-13+/t15-,20+/m1/s1
• InChIKey: JQSCINPAGFQSPA-SHDNMAGDSA-N
• XLogP: 2.60
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The IUPAC name of (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide (CID 170086648) is (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is CCCCO/N=C(\C)C1=N[C@](N)(C(=O)N[C@H](CCC)c2cc(OC)cc(=O)o2)CS1.

What is the InChIKey of (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide?

The InChIKey is JQSCINPAGFQSPA-SHDNMAGDSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-5-7-9-28-24-13(3)18-23-20(21,12-30-18)19(26)22-15(8-6-2)16-10-14(27-4)11-17(25)29-16/h10-11,15H,5-9,12,21H2,1-4H3,(H,22,26)/b24-13+/t15-,20+/m1/s1.

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

(4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-amino-2-[(E)-N-butoxy-C-methylcarbonimidoyl]-N-[(1R)-1-(4-methoxy-6-oxopyran-2-yl)butyl]-5H-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 170086648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).