2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide

C24H28N6OS — CID 86894459

IUPAC2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(CSc2ccccn2)c1)CC1CCCN1c1cccnn1
InChIInChI=1S/C24H28N6OS/c1-29(16-21-9-6-14-30(21)22-10-5-13-26-28-22)17-23(31)27-20-8-4-7-19(15-20)18-32-24-11-2-3-12-25-24/h2-5,7-8,10-13,15,21H,6,9,14,16-18H2,1H3,(H,27,31)
InChIKeyMCILYQSZOAELPH-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.70
Rot. Bonds9

About 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide

2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide (PubChem CID 86894459) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
PubChem CID86894459
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
SMILESCN(CC(=O)Nc1cccc(CSc2ccccn2)c1)CC1CCCN1c1cccnn1
InChIInChI=1S/C24H28N6OS/c1-29(16-21-9-6-14-30(21)22-10-5-13-26-28-22)17-23(31)27-20-8-4-7-19(15-20)18-32-24-11-2-3-12-25-24/h2-5,7-8,10-13,15,21H,6,9,14,16-18H2,1H3,(H,27,31)
InChIKeyMCILYQSZOAELPH-UHFFFAOYSA-N
XLogP3.70
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-pyridin-4-ylacetamide
CID 56802082
N-(2-bromophenyl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894652
2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]-N-phenylbenzamide
CID 86894756
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894593
N-cyclopentyl-2-[[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]amino]benzamide
CID 86894738
2-[methyl-[[(2R)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 95600282
N-(2-methoxydibenzofuran-3-yl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894741
N-[(1S)-1-(furan-2-yl)ethyl]-2-[methyl-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]amino]acetamide
CID 95600251
N-(3-bromophenyl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]propanamide
CID 86894674
2-(4-fluorophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 56554792
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 86894637
N-(2,6-dimethylphenyl)-2-[methyl-[[3-(pyridin-2-ylsulfanylmethyl)phenyl]carbamoyl]amino]acetamide
CID 56554759

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide (CID 86894459) is 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide is CN(CC(=O)Nc1cccc(CSc2ccccn2)c1)CC1CCCN1c1cccnn1.
What is the InChIKey of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide?
The InChIKey is MCILYQSZOAELPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-29(16-21-9-6-14-30(21)22-10-5-13-26-28-22)17-23(31)27-20-8-4-7-19(15-20)18-32-24-11-2-3-12-25-24/h2-5,7-8,10-13,15,21H,6,9,14,16-18H2,1H3,(H,27,31).
What are the key properties of 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide?
2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 86894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).