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

C16H16F2N6O5S — CID 171819251

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

N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (PubChem CID 171819251) has the molecular formula C16H16F2N6O5S and a molecular weight of 442.40 g/mol. Its IUPAC name is N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• PubChem CID: 171819251
• Molecular Formula: C16H16F2N6O5S
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.09
• IUPAC Name: N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
• SMILES: COCCNc1cc(C(=O)Nc2nnc(-n3nccc3C(F)F)s2)oc(=O)c1OC
• InChI: InChI=1S/C16H16F2N6O5S/c1-27-6-5-19-8-7-10(29-14(26)11(8)28-2)13(25)21-15-22-23-16(30-15)24-9(12(17)18)3-4-20-24/h3-4,7,12,19H,5-6H2,1-2H3,(H,21,22,25)
• InChIKey: BFQCWWXGBDBBBV-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	1.93
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-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide (CID 171819251) is N-[5-[5-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is COCCNc1cc(C(=O)Nc2nnc(-n3nccc3C(F)F)s2)oc(=O)c1OC.

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

The InChIKey is BFQCWWXGBDBBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O5S/c1-27-6-5-19-8-7-10(29-14(26)11(8)28-2)13(25)21-15-22-23-16(30-15)24-9(12(17)18)3-4-20-24/h3-4,7,12,19H,5-6H2,1-2H3,(H,21,22,25).

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

N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 171819251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).