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

C21H33N3O2S — CID 51359910

IUPAC2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(C4CCCCC4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C21H33N3O2S/c1-18-6-5-7-19(14-18)15-22-10-12-23(13-11-22)21-16-24(27(25,26)17-21)20-8-3-2-4-9-20/h5-7,14,20-21H,2-4,8-13,15-17H2,1H3
InChIKeyGFZSJQAITMYLIK-UHFFFAOYSA-N
MW391.58 g/mol
LogP2.46
Rot. Bonds4

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

2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359910) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID51359910
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(C4CCCCC4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C21H33N3O2S/c1-18-6-5-7-19(14-18)15-22-10-12-23(13-11-22)21-16-24(27(25,26)17-21)20-8-3-2-4-9-20/h5-7,14,20-21H,2-4,8-13,15-17H2,1H3
InChIKeyGFZSJQAITMYLIK-UHFFFAOYSA-N
XLogP2.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 51359910) is 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(C4CCCCC4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is GFZSJQAITMYLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-18-6-5-7-19(14-18)15-22-10-12-23(13-11-22)21-16-24(27(25,26)17-21)20-8-3-2-4-9-20/h5-7,14,20-21H,2-4,8-13,15-17H2,1H3.
What are the key properties of 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 391.58 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).