2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

C23H31N3O2S — CID 51359898

IUPAC2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C23H31N3O2S/c1-19-6-8-21(9-7-19)16-26-17-23(18-29(26,27)28)25-12-10-24(11-13-25)15-22-5-3-4-20(2)14-22/h3-9,14,23H,10-13,15-18H2,1-2H3
InChIKeyZLWKXIHKRIZIFU-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.64
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359898) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID51359898
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1ccc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)cc1
InChIInChI=1S/C23H31N3O2S/c1-19-6-8-21(9-7-19)16-26-17-23(18-29(26,27)28)25-12-10-24(11-13-25)15-22-5-3-4-20(2)14-22/h3-9,14,23H,10-13,15-18H2,1-2H3
InChIKeyZLWKXIHKRIZIFU-UHFFFAOYSA-N
XLogP2.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 51359898) is 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1ccc(CN2CC(N3CCN(Cc4cccc(C)c4)CC3)CS2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is ZLWKXIHKRIZIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-19-6-8-21(9-7-19)16-26-17-23(18-29(26,27)28)25-12-10-24(11-13-25)15-22-5-3-4-20(2)14-22/h3-9,14,23H,10-13,15-18H2,1-2H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 413.59 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).