N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C43H43F3N14O4S2 — CID 161175401

About N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 161175401) has the molecular formula C43H43F3N14O4S2 and a molecular weight of 941.04 g/mol. Its IUPAC name is N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 161175401
• Molecular Formula: C43H43F3N14O4S2
• Molecular Weight: 941.04 g/mol
• Exact Mass: 940.30
• IUPAC Name: N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
• InChI: InChI=1S/C26H24F3N7O3S.C17H19N7OS/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19;18-14-9-8-12(21-22-14)5-1-2-7-16-23-24-17(26-16)20-15(25)11-13-6-3-4-10-19-13/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38);3-4,6,8-10H,1-2,5,7,11H2,(H2,18,22)(H,20,24,25)
• InChIKey: URSSNNMGYLDJMQ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 251.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.04
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 161175401) is N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.

What is the InChIKey of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is URSSNNMGYLDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3S.C17H19N7OS/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19;18-14-9-8-12(21-22-14)5-1-2-7-16-23-24-17(26-16)20-15(25)11-13-6-3-4-10-19-13/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38);3-4,6,8-10H,1-2,5,7,11H2,(H2,18,22)(H,20,24,25).

What are the key properties of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 941.04 g/mol, XLogP of 6.60, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 161175401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).