N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

C22H25BrN2O2S — CID 46902765

IUPACN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCSC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O2S/c1-28-15-17-14-25(12-11-16-5-3-2-4-6-16)22(27)20(17)13-21(26)24-19-9-7-18(23)8-10-19/h2-10,17,20H,11-15H2,1H3,(H,24,26)/t17-,20-/m1/s1
InChIKeyWFEKEGOKDPIEFV-YLJYHZDGSA-N
MW461.43 g/mol
LogP4.46
Rot. Bonds8

About N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide

N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (PubChem CID 46902765) has the molecular formula C22H25BrN2O2S and a molecular weight of 461.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
PubChem CID46902765
Molecular FormulaC22H25BrN2O2S
Molecular Weight461.43 g/mol
Exact Mass460.08
IUPAC NameN-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
SMILESCSC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C22H25BrN2O2S/c1-28-15-17-14-25(12-11-16-5-3-2-4-6-16)22(27)20(17)13-21(26)24-19-9-7-18(23)8-10-19/h2-10,17,20H,11-15H2,1H3,(H,24,26)/t17-,20-/m1/s1
InChIKeyWFEKEGOKDPIEFV-YLJYHZDGSA-N
XLogP4.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)acetamide
CID 660504
N-(4-Bromo-phenyl)-2-(2,5-dioxo-1-phenethyl-pyrrolidin-3-ylsulfanyl)-acetamide
CID 2852332
N-[4-[2-(4-bromophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6737619
1-benzyl-N-(2,4-dibromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24687497
N-(4-bromophenyl)-2-[(3R,4R)-1-butyl-4-(methylsulfanylmethyl)-2-oxopyrrolidin-3-yl]acetamide
CID 46902768
2-[(3R,4R)-4-methyl-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-phenylacetamide
CID 46902880
N-(4-bromophenyl)-2-[(3R,4S)-1-cyclohexyl-2-oxo-4-phenylpyrrolidin-3-yl]acetamide
CID 46902939
N-(4-bromophenyl)-2-[(3R,4R)-1,4-dibenzyl-2-oxopyrrolidin-3-yl]acetamide
CID 46902963
3-(4-Bromophenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 2844803
(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-(2-ethylsulfanylethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495807
N-(3-bromophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3105210
N-(4-bromo-3-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3941420

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide (CID 46902765) is N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is CSC[C@H]1CN(CCc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is WFEKEGOKDPIEFV-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H25BrN2O2S/c1-28-15-17-14-25(12-11-16-5-3-2-4-6-16)22(27)20(17)13-21(26)24-19-9-7-18(23)8-10-19/h2-10,17,20H,11-15H2,1H3,(H,24,26)/t17-,20-/m1/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 461.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46902765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).