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

C24H35N3O5S — CID 92505759

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

2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 92505759) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
• PubChem CID: 92505759
• Molecular Formula: C24H35N3O5S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.23
• IUPAC Name: 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
• SMILES: COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCCN3CCC[C@@H](C)C3)c(C)o2)cc1OC
• InChI: InChI=1S/C24H35N3O5S/c1-17-7-5-11-27(14-17)12-6-10-25-23(28)16-33(29)15-20-18(2)32-24(26-20)19-8-9-21(30-3)22(13-19)31-4/h8-9,13,17H,5-7,10-12,14-16H2,1-4H3,(H,25,28)/t17-,33+/m1/s1
• InChIKey: MZJHCVQYJBHWAM-JSRFKQPZSA-N
• XLogP: 3.15
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?

The IUPAC name of 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (CID 92505759) is 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is COc1ccc(-c2nc(C[S@](=O)CC(=O)NCCCN3CCC[C@@H](C)C3)c(C)o2)cc1OC.

What is the InChIKey of 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?

The InChIKey is MZJHCVQYJBHWAM-JSRFKQPZSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-17-7-5-11-27(14-17)12-6-10-25-23(28)16-33(29)15-20-18(2)32-24(26-20)19-8-9-21(30-3)22(13-19)31-4/h8-9,13,17H,5-7,10-12,14-16H2,1-4H3,(H,25,28)/t17-,33+/m1/s1.

What are the key properties of 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?

2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 3.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 92505759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).