[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone

C27H30N2O2S — CID 28633427

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(OCCSc4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C27H30N2O2S/c1-21-7-6-10-26(22(21)2)28-15-17-29(18-16-28)27(30)23-11-13-24(14-12-23)31-19-20-32-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3
InChIKeyLLUVFQULOWESLF-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.44
Rot. Bonds7

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone (PubChem CID 28633427) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
PubChem CID28633427
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(OCCSc4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C27H30N2O2S/c1-21-7-6-10-26(22(21)2)28-15-17-29(18-16-28)27(30)23-11-13-24(14-12-23)31-19-20-32-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3
InChIKeyLLUVFQULOWESLF-UHFFFAOYSA-N
XLogP5.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
CID 38002375
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3280482
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
N-(2,3-dimethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 53284080
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone
CID 28578257
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone (CID 28633427) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(OCCSc4ccccc4)cc3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone?
The InChIKey is LLUVFQULOWESLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-21-7-6-10-26(22(21)2)28-15-17-29(18-16-28)27(30)23-11-13-24(14-12-23)31-19-20-32-25-8-4-3-5-9-25/h3-14H,15-20H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone has a molecular weight of 446.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-(2-phenylsulfanylethoxy)phenyl]methanone is sourced from PubChem (CID 28633427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).