2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone

C27H33N3O5S — CID 98463598

About 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone

2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 98463598) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 98463598
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C)o2)cc1OC
• InChI: InChI=1S/C27H33N3O5S/c1-18-7-6-8-22(13-18)30-12-11-29(15-19(30)2)26(31)17-36(32)16-23-20(3)35-27(28-23)21-9-10-24(33-4)25(14-21)34-5/h6-10,13-14,19H,11-12,15-17H2,1-5H3/t19-,36-/m1/s1
• InChIKey: ABLAJXVCDZRECI-LRFXEURWSA-N
• XLogP: 3.96
• TPSA: 85.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 98463598) is 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone is COc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C)o2)cc1OC.

What is the InChIKey of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?

The InChIKey is ABLAJXVCDZRECI-LRFXEURWSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-18-7-6-8-22(13-18)30-12-11-29(15-19(30)2)26(31)17-36(32)16-23-20(3)35-27(28-23)21-9-10-24(33-4)25(14-21)34-5/h6-10,13-14,19H,11-12,15-17H2,1-5H3/t19-,36-/m1/s1.

What are the key properties of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?

2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 511.64 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 98463598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).