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

C16H17FN6O5S — CID 171819066

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

N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (PubChem CID 171819066) has the molecular formula C16H17FN6O5S and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• PubChem CID: 171819066
• Molecular Formula: C16H17FN6O5S
• Molecular Weight: 424.41 g/mol
• Exact Mass: 424.10
• IUPAC Name: N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2nnc(-n3ncc(F)c3C)s2)oc(=O)c1OC
• InChI: InChI=1S/C16H17FN6O5S/c1-8-9(17)7-19-23(8)16-22-21-15(29-16)20-13(24)11-6-10(18-4-5-26-2)12(27-3)14(25)28-11/h6-7,18H,4-5H2,1-3H3,(H,20,21,24)
• InChIKey: RVROFFCWFFQELT-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.41
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (CID 171819066) is N-[5-(4-fluoro-5-methylpyrazol-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-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is COCCNc1cc(C(=O)Nc2nnc(-n3ncc(F)c3C)s2)oc(=O)c1OC.

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

The InChIKey is RVROFFCWFFQELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O5S/c1-8-9(17)7-19-23(8)16-22-21-15(29-16)20-13(24)11-6-10(18-4-5-26-2)12(27-3)14(25)28-11/h6-7,18H,4-5H2,1-3H3,(H,20,21,24).

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

N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).