N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

C17H19N7O6S — CID 171819252

About N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (PubChem CID 171819252) has the molecular formula C17H19N7O6S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• PubChem CID: 171819252
• Molecular Formula: C17H19N7O6S
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc(=O)c1OC
• InChI: InChI=1S/C17H19N7O6S/c1-9(25)20-12-4-5-19-24(12)17-23-22-16(31-17)21-14(26)11-8-10(18-6-7-28-2)13(29-3)15(27)30-11/h4-5,8,18H,6-7H2,1-3H3,(H,20,25)(H,21,22,26)
• InChIKey: UFZSJSJZUNLGEQ-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 162.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (CID 171819252) is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is COCCNc1cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc(=O)c1OC.

What is the InChIKey of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The InChIKey is UFZSJSJZUNLGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O6S/c1-9(25)20-12-4-5-19-24(12)17-23-22-16(31-17)21-14(26)11-8-10(18-6-7-28-2)13(29-3)15(27)30-11/h4-5,8,18H,6-7H2,1-3H3,(H,20,25)(H,21,22,26).

What are the key properties of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).