(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

C20H25N3O2S — CID 126464778

IUPAC(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)c1
InChIInChI=1S/C20H25N3O2S/c1-22(2)20(24)18-12-17(26-19-9-4-5-10-21-19)14-23(18)13-15-7-6-8-16(11-15)25-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyHCEKBZJBBNLTJH-MSOLQXFVSA-N
MW371.51 g/mol
LogP2.91
Rot. Bonds6

About (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (PubChem CID 126464778) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
PubChem CID126464778
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)c1
InChIInChI=1S/C20H25N3O2S/c1-22(2)20(24)18-12-17(26-19-9-4-5-10-21-19)14-23(18)13-15-7-6-8-16(11-15)25-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1
InChIKeyHCEKBZJBBNLTJH-MSOLQXFVSA-N
XLogP2.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide 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

methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate
CID 42165968
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
(2S,4R)-1-(2-adamantyl)-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126465994
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42190223
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
(2S,4R)-1-[(3-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrrolidine-2-carboxamide
CID 42246439
[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126465025
(2S,4S)-4-methoxy-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 128979882
(4R,5S,6S)-3-[(3S,5S)-1-[(3-aminophenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58062730
(4S)-3-[(3-methoxyphenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851331
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide (CID 126464778) is (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is COc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)N(C)C)c1.
What is the InChIKey of (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is HCEKBZJBBNLTJH-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22(2)20(24)18-12-17(26-19-9-4-5-10-21-19)14-23(18)13-15-7-6-8-16(11-15)25-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126464778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).