2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C23H30N2O3S — CID 8833800

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C23H30N2O3S/c1-24(15-17-7-10-19(29-4)11-8-17)23(26)16-25-13-5-6-21(25)20-14-18(27-2)9-12-22(20)28-3/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m0/s1
InChIKeyBCLLNWOHGWOJSF-NRFANRHFSA-N
MW414.57 g/mol
LogP4.22
Rot. Bonds8

About 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 8833800) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID8833800
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C23H30N2O3S/c1-24(15-17-7-10-19(29-4)11-8-17)23(26)16-25-13-5-6-21(25)20-14-18(27-2)9-12-22(20)28-3/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m0/s1
InChIKeyBCLLNWOHGWOJSF-NRFANRHFSA-N
XLogP4.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide 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-[(3-chlorophenyl)methyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 26522130
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 51260677
N-[(2-bromophenyl)methyl]-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 42921590
N-benzyl-2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 51728109
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
2-[(2R)-1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]pyrrolidin-2-yl]acetamide
CID 97261053
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylacetamide
CID 8834006
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-prop-2-ynylacetamide
CID 8833875
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55543629

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 8833800) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)Cc2ccc(SC)cc2)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is BCLLNWOHGWOJSF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-24(15-17-7-10-19(29-4)11-8-17)23(26)16-25-13-5-6-21(25)20-14-18(27-2)9-12-22(20)28-3/h7-12,14,21H,5-6,13,15-16H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 414.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 8833800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).