N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C22H28N6OS — CID 20904077

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1
InChIInChI=1S/C22H28N6OS/c1-30-18-7-5-17(6-8-18)13-14-23-22(29)12-11-20-25-24-19-9-10-21(26-28(19)20)27-15-3-2-4-16-27/h5-10H,2-4,11-16H2,1H3,(H,23,29)
InChIKeyJDDOEAPGAALGRK-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.13
Rot. Bonds8

About N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 20904077) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
PubChem CID20904077
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1
InChIInChI=1S/C22H28N6OS/c1-30-18-7-5-17(6-8-18)13-14-23-22(29)12-11-20-25-24-19-9-10-21(26-28(19)20)27-15-3-2-4-16-27/h5-10H,2-4,11-16H2,1H3,(H,23,29)
InChIKeyJDDOEAPGAALGRK-UHFFFAOYSA-N
XLogP3.13
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 20904077) is N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is CSc1ccc(CCNC(=O)CCc2nnc3ccc(N4CCCCC4)nn23)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The InChIKey is JDDOEAPGAALGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-30-18-7-5-17(6-8-18)13-14-23-22(29)12-11-20-25-24-19-9-10-21(26-28(19)20)27-15-3-2-4-16-27/h5-10H,2-4,11-16H2,1H3,(H,23,29).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 20904077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).