N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide

C₂₅H₂₇N₇O₆S₂ — CID 172588631

About N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide (PubChem CID 172588631) has the molecular formula C₂₅H₂₇N₇O₆S₂ and a molecular weight of 585.67 g/mol. Its IUPAC name is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide
• PubChem CID: 172588631
• Molecular Formula: C₂₅H₂₇N₇O₆S₂
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.15
• IUPAC Name: N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1OCCN1CCSCC1
• InChI: InChI=1S/C25H27N7O6S2/c1-35-16-4-3-5-17(36-2)20(16)15-14-18(38-23(34)21(15)37-11-8-31-9-12-39-13-10-31)22(33)28-24-29-30-25(40-24)32-19(26)6-7-27-32/h3-7,14H,8-13,26H2,1-2H3,(H,28,29,33)
• InChIKey: AACATEMWHMTDQN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 159.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
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)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide?

The IUPAC name of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide (CID 172588631) is N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide.

What is the SMILES notation for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide?

The canonical SMILES for N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)Nc2nnc(-n3nccc3N)s2)oc(=O)c1OCCN1CCSCC1.

What is the InChIKey of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide?

The InChIKey is AACATEMWHMTDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O6S2/c1-35-16-4-3-5-17(36-2)20(16)15-14-18(38-23(34)21(15)37-11-8-31-9-12-39-13-10-31)22(33)28-24-29-30-25(40-24)32-19(26)6-7-27-32/h3-7,14H,8-13,26H2,1-2H3,(H,28,29,33).

What are the key properties of N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide?

N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 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)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide is sourced from PubChem (CID 172588631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172588631 — identifiers, structure, computed properties (public domain)

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