N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H21ClN2O2S — CID 18107857

IUPACN-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)c1
InChIInChI=1S/C20H21ClN2O2S/c1-26-18-4-2-3-17(12-18)23-13-15(11-19(23)24)20(25)22-10-9-14-5-7-16(21)8-6-14/h2-8,12,15H,9-11,13H2,1H3,(H,22,25)
InChIKeyNJVYIXDCEYICPX-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.77
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18107857) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18107857
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)c1
InChIInChI=1S/C20H21ClN2O2S/c1-26-18-4-2-3-17(12-18)23-13-15(11-19(23)24)20(25)22-10-9-14-5-7-16(21)8-6-14/h2-8,12,15H,9-11,13H2,1H3,(H,22,25)
InChIKeyNJVYIXDCEYICPX-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46584016
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
N-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43006053
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
N-[2-(4-fluorophenyl)ethyl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120668
(3S)-1-(3-fluorophenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 93017520
1-(3-chlorophenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 43058932
(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41169772
1-(3-chlorophenyl)-N-[3-[4-(dimethylamino)phenyl]propyl]-5-oxopyrrolidine-3-carboxamide
CID 55618843
(3R)-1-(3-acetamidophenyl)-N-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 92727060
1-(3-chloro-4-methylphenyl)-N-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113187806

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 18107857) is N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)NCCc3ccc(Cl)cc3)CC2=O)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NJVYIXDCEYICPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-26-18-4-2-3-17(12-18)23-13-15(11-19(23)24)20(25)22-10-9-14-5-7-16(21)8-6-14/h2-8,12,15H,9-11,13H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 388.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18107857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).