N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H26N2O4S — CID 55891600

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1
InChIInChI=1S/C22H26N2O4S/c1-15-4-9-19(20(12-15)28-11-10-27-2)23-22(26)16-13-21(25)24(14-16)17-5-7-18(29-3)8-6-17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyAXVDCWLKUKVPOM-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.73
Rot. Bonds8

About N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55891600) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55891600
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1cc(C)ccc1NC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1
InChIInChI=1S/C22H26N2O4S/c1-15-4-9-19(20(12-15)28-11-10-27-2)23-22(26)16-13-21(25)24(14-16)17-5-7-18(29-3)8-6-17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyAXVDCWLKUKVPOM-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2883840
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N-(2-chloro-4-methylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4779713
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
(3S)-N-(2-bromo-4-methylphenyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1305786
N-(2,5-dichlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43049525
1-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573632
N-(2,6-dimethylphenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46634969
methyl 2-hydroxy-3-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 56576224
(3R)-1-(4-ethylphenyl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 797987
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
1-(4-methylphenyl)-5-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55507499

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55891600) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is COCCOc1cc(C)ccc1NC(=O)C1CC(=O)N(c2ccc(SC)cc2)C1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AXVDCWLKUKVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-4-9-19(20(12-15)28-11-10-27-2)23-22(26)16-13-21(25)24(14-16)17-5-7-18(29-3)8-6-17/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55891600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).