N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C26H30F3N5O3S — CID 157093782

About N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 157093782) has the molecular formula C26H30F3N5O3S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 157093782
• Molecular Formula: C26H30F3N5O3S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.20
• IUPAC Name: N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(C)(C)CCC(=O)c1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1
• InChI: InChI=1S/C26H30F3N5O3S/c1-25(2,3)14-13-20(35)24-34-33-23(38-24)10-5-4-8-18-11-12-21(32-31-18)30-22(36)16-17-7-6-9-19(15-17)37-26(27,28)29/h6-7,9,11-12,15H,4-5,8,10,13-14,16H2,1-3H3,(H,30,32,36)
• InChIKey: PJUOHJWGHPXWHM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 157093782) is N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is CC(C)(C)CCC(=O)c1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1.

What is the InChIKey of N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is PJUOHJWGHPXWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3S/c1-25(2,3)14-13-20(35)24-34-33-23(38-24)10-5-4-8-18-11-12-21(32-31-18)30-22(36)16-17-7-6-9-19(15-17)37-26(27,28)29/h6-7,9,11-12,15H,4-5,8,10,13-14,16H2,1-3H3,(H,30,32,36).

What are the key properties of N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 549.62 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 157093782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).