5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C21H20F4N6O3S — CID 118640802

IUPAC5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1
InChIInChI=1S/C21H20F4N6O3S/c1-12(32)27-17-9-6-14(28-29-17)4-2-3-5-18-30-31-20(35-18)19(33)26-11-13-10-15(7-8-16(13)22)34-21(23,24)25/h6-10H,2-5,11H2,1H3,(H,26,33)(H,27,29,32)
InChIKeyFKBSHSOEPWQBBN-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.82
Rot. Bonds10

About 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640802) has the molecular formula C21H20F4N6O3S and a molecular weight of 512.49 g/mol. Its IUPAC name is 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640802
Molecular FormulaC21H20F4N6O3S
Molecular Weight512.49 g/mol
Exact Mass512.13
IUPAC Name5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1
InChIInChI=1S/C21H20F4N6O3S/c1-12(32)27-17-9-6-14(28-29-17)4-2-3-5-18-30-31-20(35-18)19(33)26-11-13-10-15(7-8-16(13)22)34-21(23,24)25/h6-10H,2-5,11H2,1H3,(H,26,33)(H,27,29,32)
InChIKeyFKBSHSOEPWQBBN-UHFFFAOYSA-N
XLogP3.82
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640802) is 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is CC(=O)Nc1ccc(CCCCc2nnc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)s2)nn1.
What is the InChIKey of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FKBSHSOEPWQBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O3S/c1-12(32)27-17-9-6-14(28-29-17)4-2-3-5-18-30-31-20(35-18)19(33)26-11-13-10-15(7-8-16(13)22)34-21(23,24)25/h6-10H,2-5,11H2,1H3,(H,26,33)(H,27,29,32).
What are the key properties of 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).