3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide

C22H28FNO2S2 — CID 70546339

IUPAC3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
SMILESCSCC[C@H](CO)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C22H28FNO2S2/c1-27-13-11-20(16-25)24(15-19-9-5-6-10-21(19)23)22(26)12-14-28-17-18-7-3-2-4-8-18/h2-10,20,25H,11-17H2,1H3/t20-/m1/s1
InChIKeyGOFVGARMYYHHPG-HXUWFJFHSA-N
MW421.60 g/mol
LogP4.59
Rot. Bonds12

About 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide

3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide (PubChem CID 70546339) has the molecular formula C22H28FNO2S2 and a molecular weight of 421.60 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
PubChem CID70546339
Molecular FormulaC22H28FNO2S2
Molecular Weight421.60 g/mol
Exact Mass421.15
IUPAC Name3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide
SMILESCSCC[C@H](CO)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C22H28FNO2S2/c1-27-13-11-20(16-25)24(15-19-9-5-6-10-21(19)23)22(26)12-14-28-17-18-7-3-2-4-8-18/h2-10,20,25H,11-17H2,1H3/t20-/m1/s1
InChIKeyGOFVGARMYYHHPG-HXUWFJFHSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[4-(methylthio)benzyl]propanamide
CID 46993965
6-(4-Fluorophenyl)-1-(2-hydroxyethyl)-4-methylsulfanylpyridin-2-one
CID 12169833
N-benzyl-N-ethyl-3-[(3-fluorophenyl)methylsulfanyl]propanamide
CID 3429614
2-(3-Fluorophenyl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 24711921
2-(2,4-Difluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24711933
2-(2,4-Difluorophenyl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 24712042
2-(2-Fluorophenyl)-3-(2-hydroxypropyl)-1,3-thiazolidin-4-one
CID 24712043
2-(3-Fluorophenyl)-3-(2-hydroxyethyl)-5-methyl-1,3-thiazolidin-4-one
CID 24712050
2-(4-Fluorophenyl)-3-(2-hydroxypropyl)-1,3-thiazolidin-4-one
CID 24712234
N-[2-(4-fluorophenyl)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 126464901
[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidin-4-yl]methanol
CID 15097672
3-Acetyl-5,5-dimethyl-2(R)-(4-fluorophenyl)-thiazolidine-4(S)-carboxylic acid
CID 15725085

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide (CID 70546339) is 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide is CSCC[C@H](CO)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide?
The InChIKey is GOFVGARMYYHHPG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28FNO2S2/c1-27-13-11-20(16-25)24(15-19-9-5-6-10-21(19)23)22(26)12-14-28-17-18-7-3-2-4-8-18/h2-10,20,25H,11-17H2,1H3/t20-/m1/s1.
What are the key properties of 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide?
3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide has a molecular weight of 421.60 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]propanamide is sourced from PubChem (CID 70546339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).