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

C25H37N3O5S — CID 3238741

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC
InChIInChI=1S/C25H37N3O5S/c1-17-11-18(2)14-28(13-17)10-6-9-26-24(29)16-34(30)15-21-19(3)33-25(27-21)20-7-8-22(31-4)23(12-20)32-5/h7-8,12,17-18H,6,9-11,13-16H2,1-5H3,(H,26,29)
InChIKeyACHKTXISANCDGT-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.40
Rot. Bonds11

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

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide (PubChem CID 3238741) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
PubChem CID3238741
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
SMILESCOc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC
InChIInChI=1S/C25H37N3O5S/c1-17-11-18(2)14-28(13-17)10-6-9-26-24(29)16-34(30)15-21-19(3)33-25(27-21)20-7-8-22(31-4)23(12-20)32-5/h7-8,12,17-18H,6,9-11,13-16H2,1-5H3,(H,26,29)
InChIKeyACHKTXISANCDGT-UHFFFAOYSA-N
XLogP3.40
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.40
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-(3,5-dimethylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide (CID 3238741) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide is COc1ccc(-c2nc(CS(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide?
The InChIKey is ACHKTXISANCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-17-11-18(2)14-28(13-17)10-6-9-26-24(29)16-34(30)15-21-19(3)33-25(27-21)20-7-8-22(31-4)23(12-20)32-5/h7-8,12,17-18H,6,9-11,13-16H2,1-5H3,(H,26,29).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide?
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide has a molecular weight of 491.65 g/mol, XLogP of 3.40, 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-(3,5-dimethylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 3238741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).