2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

C22H31N3O5S — CID 3241626

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC
InChIInChI=1S/C22H31N3O5S/c1-16-18(24-22(30-16)17-7-8-19(28-2)20(13-17)29-3)14-31(27)15-21(26)23-9-6-12-25-10-4-5-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyHTZDZRCLILGQEB-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.52
Rot. Bonds11

About 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 3241626) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID3241626
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC
InChIInChI=1S/C22H31N3O5S/c1-16-18(24-22(30-16)17-7-8-19(28-2)20(13-17)29-3)14-31(27)15-21(26)23-9-6-12-25-10-4-5-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyHTZDZRCLILGQEB-UHFFFAOYSA-N
XLogP2.52
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 3241626) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCCC3)c(C)o2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is HTZDZRCLILGQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-16-18(24-22(30-16)17-7-8-19(28-2)20(13-17)29-3)14-31(27)15-21(26)23-9-6-12-25-10-4-5-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 449.57 g/mol, XLogP of 2.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 3241626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).