2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone

C13H19N3OS — CID 114236252

IUPAC2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCNCc1cccnc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H19N3OS/c1-14-9-11-5-4-6-15-13(11)18-10-12(17)16-7-2-3-8-16/h4-6,14H,2-3,7-10H2,1H3
InChIKeyTTXVABJMUURYLG-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.52
Rot. Bonds5

About 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 114236252) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID114236252
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCNCc1cccnc1SCC(=O)N1CCCC1
InChIInChI=1S/C13H19N3OS/c1-14-9-11-5-4-6-15-13(11)18-10-12(17)16-7-2-3-8-16/h4-6,14H,2-3,7-10H2,1H3
InChIKeyTTXVABJMUURYLG-UHFFFAOYSA-N
XLogP1.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172
1-(azepan-1-yl)-2-[(3-ethyl-2-pyridinyl)methylamino]ethanone
CID 82738475
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 46393597
1-(azepan-1-yl)-2-[(2-methoxy-3-pyridinyl)methylamino]ethanone
CID 60859816
2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 4064035
2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
2-[3-(methylaminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66408650
2-[4-methyl-2-(methylaminomethyl)phenoxy]-1-piperidin-1-ylethanone
CID 63323495

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 114236252) is 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone is CNCc1cccnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is TTXVABJMUURYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-14-9-11-5-4-6-15-13(11)18-10-12(17)16-7-2-3-8-16/h4-6,14H,2-3,7-10H2,1H3.
What are the key properties of 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 265.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114236252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).