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

C19H26N2O4S — CID 42952897

IUPAC1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C19H26N2O4S/c1-2-3-4-14-5-7-17(8-6-14)21-12-15(11-18(21)22)19(23)20-16-9-10-26(24,25)13-16/h5-8,15-16H,2-4,9-13H2,1H3,(H,20,23)
InChIKeyWEGCVJDTGTVSDQ-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.69
Rot. Bonds6

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

1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42952897) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42952897
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1
InChIInChI=1S/C19H26N2O4S/c1-2-3-4-14-5-7-17(8-6-14)21-12-15(11-18(21)22)19(23)20-16-9-10-26(24,25)13-16/h5-8,15-16H,2-4,9-13H2,1H3,(H,20,23)
InChIKeyWEGCVJDTGTVSDQ-UHFFFAOYSA-N
XLogP1.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558971
1-[4-(dimethylamino)phenyl]-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113189623
1-(4-butylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47160631
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-(4-butylphenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 46581289
N-(4-butylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3107620
(3R)-N-cyclopentyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9213773
N-cyclohexyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2850553
N-cycloheptyl-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081982
1-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 51240390
1-(2,6-difluorophenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113192256

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 42952897) is 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is CCCCc1ccc(N2CC(C(=O)NC3CCS(=O)(=O)C3)CC2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WEGCVJDTGTVSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-2-3-4-14-5-7-17(8-6-14)21-12-15(11-18(21)22)19(23)20-16-9-10-26(24,25)13-16/h5-8,15-16H,2-4,9-13H2,1H3,(H,20,23).
What are the key properties of 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 378.49 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42952897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).