1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C17H19N3O4S — CID 113191751

IUPAC1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(c2ccccc2C#N)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O4S/c1-19(14-6-7-25(23,24)11-14)17(22)13-8-16(21)20(10-13)15-5-3-2-4-12(15)9-18/h2-5,13-14H,6-8,10-11H2,1H3
InChIKeyBJHBFUDXSJEORH-UHFFFAOYSA-N
MW361.42 g/mol
LogP0.56
Rot. Bonds3

About 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 113191751) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID113191751
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)C1CC(=O)N(c2ccccc2C#N)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O4S/c1-19(14-6-7-25(23,24)11-14)17(22)13-8-16(21)20(10-13)15-5-3-2-4-12(15)9-18/h2-5,13-14H,6-8,10-11H2,1H3
InChIKeyBJHBFUDXSJEORH-UHFFFAOYSA-N
XLogP0.56
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113186133
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113188402
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
(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-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113183708
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184000
1-(2-cyanophenyl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 113191800
N-butan-2-yl-1-(2-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191706
1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113186047

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 113191751) is 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)C1CC(=O)N(c2ccccc2C#N)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BJHBFUDXSJEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19(14-6-7-25(23,24)11-14)17(22)13-8-16(21)20(10-13)15-5-3-2-4-12(15)9-18/h2-5,13-14H,6-8,10-11H2,1H3.
What are the key properties of 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113191751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).