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

C18H21F3N8OS — CID 24581173

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C18H21F3N8OS/c1-10(2)9-14-24-26-17(31-14)22-15(30)11-5-7-28(8-6-11)13-4-3-12-23-25-16(18(19,20)21)29(12)27-13/h3-4,10-11H,5-9H2,1-2H3,(H,22,26,30)
InChIKeyCUYRHKXIGILROF-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.05
Rot. Bonds5

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24581173) has the molecular formula C18H21F3N8OS and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID24581173
Molecular FormulaC18H21F3N8OS
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C18H21F3N8OS/c1-10(2)9-14-24-26-17(31-14)22-15(30)11-5-7-28(8-6-11)13-4-3-12-23-25-16(18(19,20)21)29(12)27-13/h3-4,10-11H,5-9H2,1-2H3,(H,22,26,30)
InChIKeyCUYRHKXIGILROF-UHFFFAOYSA-N
XLogP3.05
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24581173) is N-[5-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CC(C)Cc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-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 CUYRHKXIGILROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8OS/c1-10(2)9-14-24-26-17(31-14)22-15(30)11-5-7-28(8-6-11)13-4-3-12-23-25-16(18(19,20)21)29(12)27-13/h3-4,10-11H,5-9H2,1-2H3,(H,22,26,30).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[5-(2-methylpropyl)-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 454.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-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 24581173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).