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

C24H31N7O2S — CID 20957513

IUPACN-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1
InChIInChI=1S/C24H31N7O2S/c1-34-19-7-5-18(6-8-19)13-15-26-23(32)12-11-22-28-27-21-10-9-20(29-31(21)22)25-14-3-17-30-16-2-4-24(30)33/h5-10H,2-4,11-17H2,1H3,(H,25,29)(H,26,32)
InChIKeyHYKJBRNHVOPKAF-UHFFFAOYSA-N
MW481.63 g/mol
LogP2.56
Rot. Bonds12

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

N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957513) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20957513
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC NameN-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCSc1ccc(CCNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1
InChIInChI=1S/C24H31N7O2S/c1-34-19-7-5-18(6-8-19)13-15-26-23(32)12-11-22-28-27-21-10-9-20(29-31(21)22)25-14-3-17-30-16-2-4-24(30)33/h5-10H,2-4,11-17H2,1H3,(H,25,29)(H,26,32)
InChIKeyHYKJBRNHVOPKAF-UHFFFAOYSA-N
XLogP2.56
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957513) is N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CSc1ccc(CCNC(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)cc1.
What is the InChIKey of N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is HYKJBRNHVOPKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-34-19-7-5-18(6-8-19)13-15-26-23(32)12-11-22-28-27-21-10-9-20(29-31(21)22)25-14-3-17-30-16-2-4-24(30)33/h5-10H,2-4,11-17H2,1H3,(H,25,29)(H,26,32).
What are the key properties of N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 481.63 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfanylphenyl)ethyl]-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).