1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

C19H26N2O4S — CID 113186047

IUPAC1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(=O)N(c2ccc(C)cc2C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-4-20(16-7-8-26(24,25)12-16)19(23)15-10-18(22)21(11-15)17-6-5-13(2)9-14(17)3/h5-6,9,15-16H,4,7-8,10-12H2,1-3H3
InChIKeyUFYQLTUYSAPBJI-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.69
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide

1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 113186047) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID113186047
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCN(C(=O)C1CC(=O)N(c2ccc(C)cc2C)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O4S/c1-4-20(16-7-8-26(24,25)12-16)19(23)15-10-18(22)21(11-15)17-6-5-13(2)9-14(17)3/h5-6,9,15-16H,4,7-8,10-12H2,1-3H3
InChIKeyUFYQLTUYSAPBJI-UHFFFAOYSA-N
XLogP1.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55507791
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95248653
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 113181964
1-butyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113182011
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-ethylphenyl)-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 25440303
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 113181982
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133
1-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113183089
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxopiperidine-4-carboxamide
CID 110682084
2-N-(2,4-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)-1-N-ethylcyclopropane-1,2-dicarboxamide
CID 109138841

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide (CID 113186047) is 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is CCN(C(=O)C1CC(=O)N(c2ccc(C)cc2C)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UFYQLTUYSAPBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-20(16-7-8-26(24,25)12-16)19(23)15-10-18(22)21(11-15)17-6-5-13(2)9-14(17)3/h5-6,9,15-16H,4,7-8,10-12H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide?
1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113186047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).