N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide

C₂₃H₂₄N₆O₈S — CID 172588721

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide (PubChem CID 172588721) has the molecular formula C₂₃H₂₄N₆O₈S and a molecular weight of 544.55 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide
• PubChem CID: 172588721
• Molecular Formula: C₂₃H₂₄N₆O₈S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.14
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide
• SMILES: COCC(CO)Oc1c(-c2c(OC)cccc2OC)cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc1=O
• InChI: InChI=1S/C23H24N6O8S/c1-33-11-12(10-30)36-19-13(18-14(34-2)5-4-6-15(18)35-3)9-16(37-21(19)32)20(31)26-22-27-28-23(38-22)29-17(24)7-8-25-29/h4-9,12,30H,10-11,24H2,1-3H3,(H,26,27,31)
• InChIKey: IJZVKYIGMKSQGC-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 186.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide (CID 172588721) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-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-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide is COCC(CO)Oc1c(-c2c(OC)cccc2OC)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-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide?

The InChIKey is IJZVKYIGMKSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O8S/c1-33-11-12(10-30)36-19-13(18-14(34-2)5-4-6-15(18)35-3)9-16(37-21(19)32)20(31)26-22-27-28-23(38-22)29-17(24)7-8-25-29/h4-9,12,30H,10-11,24H2,1-3H3,(H,26,27,31).

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

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172588721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172588721 — identifiers, structure, computed properties (public domain)

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