1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H24N2O2S — CID 70756271

IUPAC1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)19-11-13(9-15(19)20)16(21)18-10-12-5-7-14(22-4)8-6-12/h5-8,13H,9-11H2,1-4H3,(H,18,21)
InChIKeyGXKSMLHZDNYFLM-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.67
Rot. Bonds4

About 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70756271) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70756271
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(CNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C17H24N2O2S/c1-17(2,3)19-11-13(9-15(19)20)16(21)18-10-12-5-7-14(22-4)8-6-12/h5-8,13H,9-11H2,1-4H3,(H,18,21)
InChIKeyGXKSMLHZDNYFLM-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9352419
1-tert-butyl-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17081114
(3R)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438277
(3S)-1-tert-butyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7438279
(3R)-1-tert-butyl-5-oxo-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-3-carboxamide
CID 9352503
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3R)-1-tert-butyl-N-ethyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97122756
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46560661
(3R)-1-tert-butyl-5-oxo-N-[(3-piperidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92613351
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 70756271) is 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CSc1ccc(CNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1.
What is the InChIKey of 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GXKSMLHZDNYFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-17(2,3)19-11-13(9-15(19)20)16(21)18-10-12-5-7-14(22-4)8-6-12/h5-8,13H,9-11H2,1-4H3,(H,18,21).
What are the key properties of 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70756271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).