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

C18H24N2O4S — CID 113186133

IUPAC1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1C
InChIInChI=1S/C18H24N2O4S/c1-12-4-5-15(8-13(12)2)20-10-14(9-17(20)21)18(22)19(3)16-6-7-25(23,24)11-16/h4-5,8,14,16H,6-7,9-11H2,1-3H3
InChIKeyIOHBCFLJZVTFGA-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.30
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 113186133) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID113186133
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1C
InChIInChI=1S/C18H24N2O4S/c1-12-4-5-15(8-13(12)2)20-10-14(9-17(20)21)18(22)19(3)16-6-7-25(23,24)11-16/h4-5,8,14,16H,6-7,9-11H2,1-3H3
InChIKeyIOHBCFLJZVTFGA-UHFFFAOYSA-N
XLogP1.30
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113188402
1-(2-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113191751
1-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113182271
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183373
1-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 110411836
1-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 113183708
(3S)-N,N-bis(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391934
1-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113186047
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185684
1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796
1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71796119

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 113186133) is 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)N(C)C3CCS(=O)(=O)C3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IOHBCFLJZVTFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-4-5-15(8-13(12)2)20-10-14(9-17(20)21)18(22)19(3)16-6-7-25(23,24)11-16/h4-5,8,14,16H,6-7,9-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113186133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).