4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

C21H17N7O5S — CID 172588758

About 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide

4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (PubChem CID 172588758) has the molecular formula C21H17N7O5S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• PubChem CID: 172588758
• Molecular Formula: C21H17N7O5S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.10
• IUPAC Name: 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
• SMILES: COCCOc1c(-c2ncccc2C#N)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O
• InChI: InChI=1S/C21H17N7O5S/c1-12-5-7-24-28(12)21-27-26-20(34-21)25-18(29)15-10-14(16-13(11-22)4-3-6-23-16)17(19(30)33-15)32-9-8-31-2/h3-7,10H,8-9H2,1-2H3,(H,25,26,29)
• InChIKey: KWXNZLMCNCHAQJ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 158.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
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 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The IUPAC name of 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide (CID 172588758) is 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide.

What is the SMILES notation for 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide?

The canonical SMILES for 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is COCCOc1c(-c2ncccc2C#N)cc(C(=O)Nc2nnc(-n3nccc3C)s2)oc1=O.

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

The InChIKey is KWXNZLMCNCHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O5S/c1-12-5-7-24-28(12)21-27-26-20(34-21)25-18(29)15-10-14(16-13(11-22)4-3-6-23-16)17(19(30)33-15)32-9-8-31-2/h3-7,10H,8-9H2,1-2H3,(H,25,26,29).

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

4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).