N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C16H19N9OS2 — CID 71810930

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1
InChIInChI=1S/C16H19N9OS2/c1-2-27-16-23-22-15(28-16)19-14(26)11-4-3-7-24(8-11)12-5-6-13(21-20-12)25-10-17-9-18-25/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,22,26)
InChIKeyXSEBLPSCHCVVIO-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.88
Rot. Bonds6

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 71810930) has the molecular formula C16H19N9OS2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID71810930
Molecular FormulaC16H19N9OS2
Molecular Weight417.52 g/mol
Exact Mass417.12
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCCSc1nnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1
InChIInChI=1S/C16H19N9OS2/c1-2-27-16-23-22-15(28-16)19-14(26)11-4-3-7-24(8-11)12-5-6-13(21-20-12)25-10-17-9-18-25/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,22,26)
InChIKeyXSEBLPSCHCVVIO-UHFFFAOYSA-N
XLogP1.88
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 71810930) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is CCSc1nnc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is XSEBLPSCHCVVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9OS2/c1-2-27-16-23-22-15(28-16)19-14(26)11-4-3-7-24(8-11)12-5-6-13(21-20-12)25-10-17-9-18-25/h5-6,9-11H,2-4,7-8H2,1H3,(H,19,22,26).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 71810930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).