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

C19H23F3N8OS — CID 24581261

IUPACN-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCCCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C19H23F3N8OS/c1-2-3-4-5-15-25-27-18(32-15)23-16(31)12-8-10-29(11-9-12)14-7-6-13-24-26-17(19(20,21)22)30(13)28-14/h6-7,12H,2-5,8-11H2,1H3,(H,23,27,31)
InChIKeyIDRCVJDUXLGEAQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.58
Rot. Bonds7

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

N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24581261) has the molecular formula C19H23F3N8OS and a molecular weight of 468.51 g/mol. Its IUPAC name is N-(5-pentyl-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-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID24581261
Molecular FormulaC19H23F3N8OS
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC NameN-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCCCCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C19H23F3N8OS/c1-2-3-4-5-15-25-27-18(32-15)23-16(31)12-8-10-29(11-9-12)14-7-6-13-24-26-17(19(20,21)22)30(13)28-14/h6-7,12H,2-5,8-11H2,1H3,(H,23,27,31)
InChIKeyIDRCVJDUXLGEAQ-UHFFFAOYSA-N
XLogP3.58
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-(5-pentyl-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-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24581261) is N-(5-pentyl-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-pentyl-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-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CCCCCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1.
What is the InChIKey of N-(5-pentyl-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 IDRCVJDUXLGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N8OS/c1-2-3-4-5-15-25-27-18(32-15)23-16(31)12-8-10-29(11-9-12)14-7-6-13-24-26-17(19(20,21)22)30(13)28-14/h6-7,12H,2-5,8-11H2,1H3,(H,23,27,31).
What are the key properties of N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(5-pentyl-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 468.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pentyl-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 24581261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).