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

C23H31N3O2S — CID 51360659

IUPAC4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(CCc4ccccc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C23H31N3O2S/c1-20-6-5-9-22(16-20)17-24-12-14-25(15-13-24)23-18-26(29(27,28)19-23)11-10-21-7-3-2-4-8-21/h2-9,16,23H,10-15,17-19H2,1H3
InChIKeyFEUZQTQWXQXVPR-UHFFFAOYSA-N
MW413.59 g/mol
LogP2.37
Rot. Bonds6

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

4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360659) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51360659
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(CCc4ccccc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C23H31N3O2S/c1-20-6-5-9-22(16-20)17-24-12-14-25(15-13-24)23-18-26(29(27,28)19-23)11-10-21-7-3-2-4-8-21/h2-9,16,23H,10-15,17-19H2,1H3
InChIKeyFEUZQTQWXQXVPR-UHFFFAOYSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide (CID 51360659) is 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(CCc4ccccc4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is FEUZQTQWXQXVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-20-6-5-9-22(16-20)17-24-12-14-25(15-13-24)23-18-26(29(27,28)19-23)11-10-21-7-3-2-4-8-21/h2-9,16,23H,10-15,17-19H2,1H3.
What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide?
4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 413.59 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-(2-phenylethyl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).