1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

C17H23N3O4S — CID 113189623

IUPAC1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C17H23N3O4S/c1-19(2)14-3-5-15(6-4-14)20-10-12(9-16(20)21)17(22)18-13-7-8-25(23,24)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,22)
InChIKeyIDNLLOCFFHQIOM-UHFFFAOYSA-N
MW365.46 g/mol
LogP0.41
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide

1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 113189623) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID113189623
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C17H23N3O4S/c1-19(2)14-3-5-15(6-4-14)20-10-12(9-16(20)21)17(22)18-13-7-8-25(23,24)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,22)
InChIKeyIDNLLOCFFHQIOM-UHFFFAOYSA-N
XLogP0.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558971
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952897
1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796
N-(1,1-dioxothiolan-3-yl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185972
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
1-(2-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 42952895
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94015320
1-(2,6-difluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192256
(3S)-N-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39338523
N-[1-[(1,1-dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 56727591
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956375
1-cyclobutyl-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 110687491

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 113189623) is 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is CN(C)c1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IDNLLOCFFHQIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-19(2)14-3-5-15(6-4-14)20-10-12(9-16(20)21)17(22)18-13-7-8-25(23,24)11-13/h3-6,12-13H,7-11H2,1-2H3,(H,18,22).
What are the key properties of 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113189623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).