1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide

C23H24N4O4S — CID 55580013

IUPAC1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2=O)c1
InChIInChI=1S/C23H24N4O4S/c1-26-11-10-24-23(26)32-18-7-4-16(5-8-18)25-22(29)15-12-21(28)27(14-15)19-13-17(30-2)6-9-20(19)31-3/h4-11,13,15H,12,14H2,1-3H3,(H,25,29)
InChIKeyKJPTXCDICHGFDZ-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.58
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide

1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55580013) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55580013
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c(N2CC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2=O)c1
InChIInChI=1S/C23H24N4O4S/c1-26-11-10-24-23(26)32-18-7-4-16(5-8-18)25-22(29)15-12-21(28)27(14-15)19-13-17(30-2)6-9-20(19)31-3/h4-11,13,15H,12,14H2,1-3H3,(H,25,29)
InChIKeyKJPTXCDICHGFDZ-UHFFFAOYSA-N
XLogP3.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43059696
1-(2,5-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46587267
(3R)-1-(2,5-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8550882
(3S)-1-(2,5-dimethoxyphenyl)-N-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94022838
(3S)-N-(3,4-dichlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9394737
1-(2,5-dimethoxyphenyl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 46584301
dimethyl 5-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 17187473
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-N-(4-bromo-3-methylphenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40932432
(3S)-1-(2,5-dimethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 29130741
(3R)-1-(2,5-dimethoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 9396685
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 55580013) is 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(OC)c(N2CC(C(=O)Nc3ccc(Sc4nccn4C)cc3)CC2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KJPTXCDICHGFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-26-11-10-24-23(26)32-18-7-4-16(5-8-18)25-22(29)15-12-21(28)27(14-15)19-13-17(30-2)6-9-20(19)31-3/h4-11,13,15H,12,14H2,1-3H3,(H,25,29).
What are the key properties of 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55580013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).