3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide

C17H21N3O3S — CID 47065467

IUPAC3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSCc1coc(-c2ccc(C)cc2C)n1
InChIInChI=1S/C17H21N3O3S/c1-11-4-5-14(12(2)8-11)16-19-13(9-23-16)10-24-7-6-15(21)20-17(22)18-3/h4-5,8-9H,6-7,10H2,1-3H3,(H2,18,20,21,22)
InChIKeyIVLCEWNMVASYMT-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.04
Rot. Bonds6

About 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide

3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 47065467) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID47065467
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSCc1coc(-c2ccc(C)cc2C)n1
InChIInChI=1S/C17H21N3O3S/c1-11-4-5-14(12(2)8-11)16-19-13(9-23-16)10-24-7-6-15(21)20-17(22)18-3/h4-5,8-9H,6-7,10H2,1-3H3,(H2,18,20,21,22)
InChIKeyIVLCEWNMVASYMT-UHFFFAOYSA-N
XLogP3.04
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide (CID 47065467) is 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSCc1coc(-c2ccc(C)cc2C)n1.
What is the InChIKey of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is IVLCEWNMVASYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-4-5-14(12(2)8-11)16-19-13(9-23-16)10-24-7-6-15(21)20-17(22)18-3/h4-5,8-9H,6-7,10H2,1-3H3,(H2,18,20,21,22).
What are the key properties of 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide?
3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 347.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 47065467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).