N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H25N3O4S — CID 18112343

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(14-20(26)23-16-7-9-18(29-2)10-8-16)22(28)15-11-21(27)25(13-15)17-5-4-6-19(12-17)30-3/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,26)
InChIKeyFWEIWKRYNXCTAT-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 18112343) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID18112343
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)cc1
InChIInChI=1S/C22H25N3O4S/c1-24(14-20(26)23-16-7-9-18(29-2)10-8-16)22(28)15-11-21(27)25(13-15)17-5-4-6-19(12-17)30-3/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,26)
InChIKeyFWEIWKRYNXCTAT-UHFFFAOYSA-N
XLogP2.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
(3R)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51869964
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42946558
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
(3R)-N-methyl-1-(3-methylsulfanylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 34319195
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610278
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42935946
(3S)-N-[2-(4-chloroanilino)-2-oxoethyl]-1-(2-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 8617656
N-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188154
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 18112343) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)C2CC(=O)N(c3cccc(SC)c3)C2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FWEIWKRYNXCTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(14-20(26)23-16-7-9-18(29-2)10-8-16)22(28)15-11-21(27)25(13-15)17-5-4-6-19(12-17)30-3/h4-10,12,15H,11,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 18112343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).