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

C27H33N3O5S — CID 92662686

IUPAC2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C)o2)cc1OC
InChIInChI=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+/m0/s1
InChIKeyABLAJXVCDZRECI-HYRWFULMSA-N
MW511.64 g/mol
LogP3.96
Rot. Bonds8

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

2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 92662686) 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-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID92662686
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C)o2)cc1OC
InChIInChI=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+/m0/s1
InChIKeyABLAJXVCDZRECI-HYRWFULMSA-N
XLogP3.96
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 5308761
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 20860574
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 93159903
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
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
CID 92662628
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-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-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 92662686) is 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-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-[(3S)-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-[(3S)-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-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is ABLAJXVCDZRECI-HYRWFULMSA-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+/m0/s1.
What are the key properties of 2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-[(3S)-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-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 92662686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).