2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride

C21H27ClN2O2S — CID 120949038

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
SMILESCc1ccc(SC(C(=O)NCC2CNCC2O)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-14-8-9-19(15(2)10-14)26-20(16-6-4-3-5-7-16)21(25)23-12-17-11-22-13-18(17)24;/h3-10,17-18,20,22,24H,11-13H2,1-2H3,(H,23,25);1H
InChIKeyLFFMGXKXELZGIB-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.26
Rot. Bonds6

About 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride

2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride (PubChem CID 120949038) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
PubChem CID120949038
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
SMILESCc1ccc(SC(C(=O)NCC2CNCC2O)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-14-8-9-19(15(2)10-14)26-20(16-6-4-3-5-7-16)21(25)23-12-17-11-22-13-18(17)24;/h3-10,17-18,20,22,24H,11-13H2,1-2H3,(H,23,25);1H
InChIKeyLFFMGXKXELZGIB-UHFFFAOYSA-N
XLogP3.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride 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

2-(2-fluorophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 120945699
2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120945499
2-(2,4-dimethylphenyl)sulfanyl-2-phenyl-N-pyrrolidin-3-ylacetamide
CID 119451152
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methyl-2-phenylbutanamide
CID 120948957
(2R)-2-(2,4-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675662
2-[ethyl(methyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;dihydrochloride
CID 120943741
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
CID 120947547
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 120948683
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenoxypropanamide
CID 120948053
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 120945285
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-iodo-5-methylbenzamide;hydrochloride
CID 120948282
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenyl)sulfanyl-2-phenylethanone
CID 119374247

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride (CID 120949038) is 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride is Cc1ccc(SC(C(=O)NCC2CNCC2O)c2ccccc2)c(C)c1.Cl.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The InChIKey is LFFMGXKXELZGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-14-8-9-19(15(2)10-14)26-20(16-6-4-3-5-7-16)21(25)23-12-17-11-22-13-18(17)24;/h3-10,17-18,20,22,24H,11-13H2,1-2H3,(H,23,25);1H.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 120949038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).