1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine

C23H25N3OS — CID 145113230

IUPAC1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(SOc2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-19-4-10-23(11-5-19)28-27-22-8-6-21(7-9-22)26-15-13-25(14-16-26)18-20-3-2-12-24-17-20/h2-12,17H,13-16,18H2,1H3
InChIKeyBUTSCAFYZWWGMV-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine

1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine (PubChem CID 145113230) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine
PubChem CID145113230
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine
SMILESCc1ccc(SOc2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1
InChIInChI=1S/C23H25N3OS/c1-19-4-10-23(11-5-19)28-27-22-8-6-21(7-9-22)26-15-13-25(14-16-26)18-20-3-2-12-24-17-20/h2-12,17H,13-16,18H2,1H3
InChIKeyBUTSCAFYZWWGMV-UHFFFAOYSA-N
XLogP4.80
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine 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

1-[[1-(4-methylphenyl)cyclopropyl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 46963018
1-(5-chloro-2-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine
CID 78845508
5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133369865
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
N-(4-methylphenyl)-1-(pyridin-3-ylmethyl)piperidin-4-amine
CID 4040204
2-(3,4-dimethoxyphenyl)-1-[4-[4-(4-pyridin-3-ylphenyl)sulfanyloxyphenyl]piperazin-1-yl]ethanone;ethane
CID 145112937
1,2,2-trimethyl-4-[4-(4-methylphenyl)sulfanyloxyphenyl]piperazine
CID 145112904
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46162299
4-[(4-methylphenyl)methyl]-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperidin-4-ol
CID 166219449
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine?
The IUPAC name of 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine (CID 145113230) is 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine is Cc1ccc(SOc2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine?
The InChIKey is BUTSCAFYZWWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-19-4-10-23(11-5-19)28-27-22-8-6-21(7-9-22)26-15-13-25(14-16-26)18-20-3-2-12-24-17-20/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine?
1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine has a molecular weight of 391.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfanyloxyphenyl]-4-(pyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 145113230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).