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

C22H31N3O6S — CID 20860560

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1OC
InChIInChI=1S/C22H31N3O6S/c1-16-18(24-22(31-16)17-5-6-19(28-2)20(13-17)29-3)14-32(27)15-21(26)23-7-4-8-25-9-11-30-12-10-25/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,23,26)
InChIKeyCHNWASGVRKFTMH-UHFFFAOYSA-N
MW465.57 g/mol
LogP1.75
Rot. Bonds11

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

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 20860560) has the molecular formula C22H31N3O6S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID20860560
Molecular FormulaC22H31N3O6S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1OC
InChIInChI=1S/C22H31N3O6S/c1-16-18(24-22(31-16)17-5-6-19(28-2)20(13-17)29-3)14-32(27)15-21(26)23-7-4-8-25-9-11-30-12-10-25/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,23,26)
InChIKeyCHNWASGVRKFTMH-UHFFFAOYSA-N
XLogP1.75
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 20860560) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CCOCC3)c(C)o2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is CHNWASGVRKFTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6S/c1-16-18(24-22(31-16)17-5-6-19(28-2)20(13-17)29-3)14-32(27)15-21(26)23-7-4-8-25-9-11-30-12-10-25/h5-6,13H,4,7-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 465.57 g/mol, XLogP of 1.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 20860560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).