N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

C22H16N8O5S — CID 172588904

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (PubChem CID 172588904) has the molecular formula C22H16N8O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• PubChem CID: 172588904
• Molecular Formula: C22H16N8O5S
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• SMILES: COCCOc1c(-c2c(C#N)cccc2C#N)cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc1=O
• InChI: InChI=1S/C22H16N8O5S/c1-33-7-8-34-18-14(17-12(10-23)3-2-4-13(17)11-24)9-15(35-20(18)32)19(31)27-21-28-29-22(36-21)30-16(25)5-6-26-30/h2-6,9H,7-8,25H2,1H3,(H,27,28,31)
• InChIKey: QPLGQGJVNKINRV-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 194.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.95
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-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (CID 172588904) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

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

The canonical SMILES for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is COCCOc1c(-c2c(C#N)cccc2C#N)cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc1=O.

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

The InChIKey is QPLGQGJVNKINRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N8O5S/c1-33-7-8-34-18-14(17-12(10-23)3-2-4-13(17)11-24)9-15(35-20(18)32)19(31)27-21-28-29-22(36-21)30-16(25)5-6-26-30/h2-6,9H,7-8,25H2,1H3,(H,27,28,31).

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

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide has a molecular weight of 504.49 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).