(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one

C17H27N3OS — CID 129401051

IUPAC(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one
SMILESCC[C@H](SC)C(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1
InChIInChI=1S/C17H27N3OS/c1-4-16(22-3)17(21)20-9-7-15(13-20)12-19(2)11-14-6-5-8-18-10-14/h5-6,8,10,15-16H,4,7,9,11-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyVBPBHDDQZPIJKM-CVEARBPZSA-N
MW321.49 g/mol
LogP2.50
Rot. Bonds7

About (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one

(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one (PubChem CID 129401051) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one
PubChem CID129401051
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one
SMILESCC[C@H](SC)C(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1
InChIInChI=1S/C17H27N3OS/c1-4-16(22-3)17(21)20-9-7-15(13-20)12-19(2)11-14-6-5-8-18-10-14/h5-6,8,10,15-16H,4,7,9,11-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyVBPBHDDQZPIJKM-CVEARBPZSA-N
XLogP2.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopent-3-en-1-yl-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 128997042
3-methoxy-1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 128997268
(3-methyl-1,2-oxazol-5-yl)-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 129400971
2-(furan-3-yl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129400998
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 128997041
2-(3-fluorophenyl)-1-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401045
(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 128970177
(3S)-N-(4-methyl-3-pyridinyl)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carboxamide
CID 129342529
4-[(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 129400968
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 129401008
(3S)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]-N-(1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 129400820
1-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidine-1-carbonyl]cycloheptane-1-carboxylic acid
CID 136552707

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one (CID 129401051) is (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one is CC[C@H](SC)C(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1.
What is the InChIKey of (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one?
The InChIKey is VBPBHDDQZPIJKM-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-16(22-3)17(21)20-9-7-15(13-20)12-19(2)11-14-6-5-8-18-10-14/h5-6,8,10,15-16H,4,7,9,11-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one?
(2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one has a molecular weight of 321.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]-2-methylsulfanylbutan-1-one is sourced from PubChem (CID 129401051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).