N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide

C17H27N3OS — CID 72839443

IUPACN-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCCC[C@H]1CN(Cc2ncccc2C)C[C@@H]1NC(=O)CSC
InChIInChI=1S/C17H27N3OS/c1-4-6-14-9-20(10-15-13(2)7-5-8-18-15)11-16(14)19-17(21)12-22-3/h5,7-8,14,16H,4,6,9-12H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyBAAZIGWQRUKXPB-HOCLYGCPSA-N
MW321.49 g/mol
LogP2.47
Rot. Bonds7

About N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide

N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide (PubChem CID 72839443) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
PubChem CID72839443
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide
SMILESCCC[C@H]1CN(Cc2ncccc2C)C[C@@H]1NC(=O)CSC
InChIInChI=1S/C17H27N3OS/c1-4-6-14-9-20(10-15-13(2)7-5-8-18-15)11-16(14)19-17(21)12-22-3/h5,7-8,14,16H,4,6,9-12H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyBAAZIGWQRUKXPB-HOCLYGCPSA-N
XLogP2.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
2-methylsulfanyl-N-[(3S,4R)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
CID 133132494
2-methoxy-2-methyl-N-[(3R,4S)-1-[(3-methylpyrazin-2-yl)methyl]-4-propylpyrrolidin-3-yl]propanamide
CID 72902494
N-[(3R,4S)-4-cyclopropyl-1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-3-ethoxypropanamide;hydrochloride
CID 154899379
2-[(3-fluoroazetidin-1-yl)methyl]-3-methylpyridine
CID 130684002
N-[(3S,4R)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]-2-pyridin-3-ylacetamide
CID 133114350
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322
N-[(3R,4S)-1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 86283433
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154897661
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
N-[(3S,4R)-1-benzyl-4-propylpyrrolidin-3-yl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 133120470
(3aR,6aS)-5-[(3-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660794

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide (CID 72839443) is N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide is CCC[C@H]1CN(Cc2ncccc2C)C[C@@H]1NC(=O)CSC.
What is the InChIKey of N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
The InChIKey is BAAZIGWQRUKXPB-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-6-14-9-20(10-15-13(2)7-5-8-18-15)11-16(14)19-17(21)12-22-3/h5,7-8,14,16H,4,6,9-12H2,1-3H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide?
N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide has a molecular weight of 321.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(3-methyl-2-pyridinyl)methyl]-4-propylpyrrolidin-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 72839443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).