N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C16H17F3N8OS — CID 17435141

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C16H17F3N8OS/c1-2-12-22-24-15(29-12)20-13(28)9-5-7-26(8-6-9)11-4-3-10-21-23-14(16(17,18)19)27(10)25-11/h3-4,9H,2,5-8H2,1H3,(H,20,24,28)
InChIKeyYSCWGOZWQXUNSC-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.41
Rot. Bonds4

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 17435141) has the molecular formula C16H17F3N8OS and a molecular weight of 426.43 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID17435141
Molecular FormulaC16H17F3N8OS
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C16H17F3N8OS/c1-2-12-22-24-15(29-12)20-13(28)9-5-7-26(8-6-9)11-4-3-10-21-23-14(16(17,18)19)27(10)25-11/h3-4,9H,2,5-8H2,1H3,(H,20,24,28)
InChIKeyYSCWGOZWQXUNSC-UHFFFAOYSA-N
XLogP2.41
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 17435141) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is YSCWGOZWQXUNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N8OS/c1-2-12-22-24-15(29-12)20-13(28)9-5-7-26(8-6-9)11-4-3-10-21-23-14(16(17,18)19)27(10)25-11/h3-4,9H,2,5-8H2,1H3,(H,20,24,28).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17435141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).