N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

C₁₉H₁₂F₃N₅O₂S₂ — CID 162757473

About N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide

N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (PubChem CID 162757473) has the molecular formula C₁₉H₁₂F₃N₅O₂S₂ and a molecular weight of 463.47 g/mol. Its IUPAC name is N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
• PubChem CID: 162757473
• Molecular Formula: C₁₉H₁₂F₃N₅O₂S₂
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.04
• IUPAC Name: N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide
• SMILES: Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
• InChI: InChI=1S/C19H12F3N5O2S2/c1-8-17(31-13(25-8)6-23-18(29)11-3-2-4-24-27-11)12-7-30-19(26-12)9-5-10(20)16(28)15(22)14(9)21/h2-5,7,28H,6H2,1H3,(H,23,29)
• InChIKey: HPDHCXZGGOHLOK-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?

The IUPAC name of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide (CID 162757473) is N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?

The canonical SMILES for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is Cc1nc(CNC(=O)c2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.

What is the InChIKey of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?

The InChIKey is HPDHCXZGGOHLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2S2/c1-8-17(31-13(25-8)6-23-18(29)11-3-2-4-24-27-11)12-7-30-19(26-12)9-5-10(20)16(28)15(22)14(9)21/h2-5,7,28H,6H2,1H3,(H,23,29).

What are the key properties of N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide?

N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-methyl-5-[2-(2,3,5-trifluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 162757473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162757473 — identifiers, structure, computed properties (public domain)

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