1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine

C26H30N2OS — CID 141087065

IUPAC1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine
SMILESCOc1ccccc1Sc1ccccc1CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C26H30N2OS/c1-20-9-8-11-23(21(20)2)28-17-15-27(16-18-28)19-22-10-4-6-13-25(22)30-26-14-7-5-12-24(26)29-3/h4-14H,15-19H2,1-3H3
InChIKeyVBTPZLYVZPDVAL-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.79
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine

1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine (PubChem CID 141087065) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine
PubChem CID141087065
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine
SMILESCOc1ccccc1Sc1ccccc1CN1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C26H30N2OS/c1-20-9-8-11-23(21(20)2)28-17-15-27(16-18-28)19-22-10-4-6-13-25(22)30-26-14-7-5-12-24(26)29-3/h4-14H,15-19H2,1-3H3
InChIKeyVBTPZLYVZPDVAL-UHFFFAOYSA-N
XLogP5.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dichlorophenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine;hydrochloride
CID 141087087
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine
CID 8582727
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 8687109
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 109025241
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1375666
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530720
2-[2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]phenyl]sulfanylaniline
CID 141087074
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide
CID 141090916
N-(2,3-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 78795520
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(2-ethoxyphenyl)piperazine
CID 1240306
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807787

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine (CID 141087065) is 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine is COc1ccccc1Sc1ccccc1CN1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine?
The InChIKey is VBTPZLYVZPDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-20-9-8-11-23(21(20)2)28-17-15-27(16-18-28)19-22-10-4-6-13-25(22)30-26-14-7-5-12-24(26)29-3/h4-14H,15-19H2,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine has a molecular weight of 418.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]piperazine is sourced from PubChem (CID 141087065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).