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

C25H29N3O3S — CID 92662628

IUPAC1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
SMILESCc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(Cc4ccccc4)CC3)c(C)o2)cc1
InChIInChI=1S/C25H29N3O3S/c1-19-8-10-22(11-9-19)25-26-23(20(2)31-25)17-32(30)18-24(29)28-14-12-27(13-15-28)16-21-6-4-3-5-7-21/h3-11H,12-18H2,1-2H3/t32-/m1/s1
InChIKeySDCLJXYFRCUUNU-JGCGQSQUSA-N
MW451.59 g/mol
LogP3.55
Rot. Bonds7

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

1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone (PubChem CID 92662628) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
PubChem CID92662628
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
SMILESCc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(Cc4ccccc4)CC3)c(C)o2)cc1
InChIInChI=1S/C25H29N3O3S/c1-19-8-10-22(11-9-19)25-26-23(20(2)31-25)17-32(30)18-24(29)28-14-12-27(13-15-28)16-21-6-4-3-5-7-21/h3-11H,12-18H2,1-2H3/t32-/m1/s1
InChIKeySDCLJXYFRCUUNU-JGCGQSQUSA-N
XLogP3.55
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 5308761
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662673
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-morpholin-4-ylethanone
CID 20860495
furan-2-yl-[4-[[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 25382829
2-(4-methoxyphenyl)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 50762160
furan-2-yl-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 25378232
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
(4-benzylpiperazin-1-yl)-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 110391085
4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 46364540
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone (CID 92662628) is 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone is Cc1ccc(-c2nc(C[S@@](=O)CC(=O)N3CCN(Cc4ccccc4)CC3)c(C)o2)cc1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone?
The InChIKey is SDCLJXYFRCUUNU-JGCGQSQUSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-19-8-10-22(11-9-19)25-26-23(20(2)31-25)17-32(30)18-24(29)28-14-12-27(13-15-28)16-21-6-4-3-5-7-21/h3-11H,12-18H2,1-2H3/t32-/m1/s1.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone has a molecular weight of 451.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone is sourced from PubChem (CID 92662628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).