N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

C25H23N7O7S — CID 172588729

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

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (PubChem CID 172588729) has the molecular formula C25H23N7O7S and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• PubChem CID: 172588729
• Molecular Formula: C25H23N7O7S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• SMILES: COCCOc1c(-c2c(C#N)cccc2COC)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O
• InChI: InChI=1S/C25H23N7O7S/c1-14(33)28-19-7-8-27-32(19)25-31-30-24(40-25)29-22(34)18-11-17(21(23(35)39-18)38-10-9-36-2)20-15(12-26)5-4-6-16(20)13-37-3/h4-8,11H,9-10,13H2,1-3H3,(H,28,33)(H,29,30,34)
• InChIKey: CHCHZNQTAICLSD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 183.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (CID 172588729) is N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is COCCOc1c(-c2c(C#N)cccc2COC)cc(C(=O)Nc2nnc(-n3nccc3NC(C)=O)s2)oc1=O.

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

The InChIKey is CHCHZNQTAICLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O7S/c1-14(33)28-19-7-8-27-32(19)25-31-30-24(40-25)29-22(34)18-11-17(21(23(35)39-18)38-10-9-36-2)20-15(12-26)5-4-6-16(20)13-37-3/h4-8,11H,9-10,13H2,1-3H3,(H,28,33)(H,29,30,34).

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

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide has a molecular weight of 565.57 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-[2-cyano-6-(methoxymethyl)phenyl]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).