(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H25N3O2S — CID 97206956

IUPAC(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)c1
InChIInChI=1S/C17H25N3O2S/c1-19(2)7-8-20-12-14(10-16(20)21)17(22)18-11-13-5-4-6-15(9-13)23-3/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,22)/t14-/m1/s1
InChIKeyJGHWCIIKPGOLOF-CQSZACIVSA-N
MW335.47 g/mol
LogP1.43
Rot. Bonds7

About (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97206956) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97206956
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(CNC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)c1
InChIInChI=1S/C17H25N3O2S/c1-19(2)7-8-20-12-14(10-16(20)21)17(22)18-11-13-5-4-6-15(9-13)23-3/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,22)/t14-/m1/s1
InChIKeyJGHWCIIKPGOLOF-CQSZACIVSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 72924619
4-[[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119353454
(3R)-1-[2-(dimethylamino)ethyl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 97207589
N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72939363
1-[2-(dimethylamino)ethyl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 56875729
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 124508095
(3R)-1-[2-(dimethylamino)ethyl]-5-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 97200087
(3S)-1-[2-(dimethylamino)ethyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97192259
N-[3-(dimethylamino)propyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185267
1-[3-(dimethylamino)propyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 108787450
N-(2,6-diethylphenyl)-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182868
(3R)-1-[2-(dimethylamino)ethyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97198038

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 97206956) is (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CSc1cccc(CNC(=O)[C@@H]2CC(=O)N(CCN(C)C)C2)c1.
What is the InChIKey of (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JGHWCIIKPGOLOF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-19(2)7-8-20-12-14(10-16(20)21)17(22)18-11-13-5-4-6-15(9-13)23-3/h4-6,9,14H,7-8,10-12H2,1-3H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(dimethylamino)ethyl]-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97206956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).