3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide

C18H26N2O2S — CID 51181772

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1ccc(SCCC(=O)NCCC(=O)N2CCCC2)cc1C
InChIInChI=1S/C18H26N2O2S/c1-14-5-6-16(13-15(14)2)23-12-8-17(21)19-9-7-18(22)20-10-3-4-11-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,21)
InChIKeyBAWCIZLHZFYUOX-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.91
Rot. Bonds7

About 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 51181772) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID51181772
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
SMILESCc1ccc(SCCC(=O)NCCC(=O)N2CCCC2)cc1C
InChIInChI=1S/C18H26N2O2S/c1-14-5-6-16(13-15(14)2)23-12-8-17(21)19-9-7-18(22)20-10-3-4-11-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,21)
InChIKeyBAWCIZLHZFYUOX-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide (CID 51181772) is 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide is Cc1ccc(SCCC(=O)NCCC(=O)N2CCCC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is BAWCIZLHZFYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14-5-6-16(13-15(14)2)23-12-8-17(21)19-9-7-18(22)20-10-3-4-11-20/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,21).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 334.49 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 51181772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).