2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

C20H33N3O2S — CID 51359867

IUPAC2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccccc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H33N3O2S/c1-2-3-4-8-11-21-12-14-22(15-13-21)20-17-23(26(24,25)18-20)16-19-9-6-5-7-10-19/h5-7,9-10,20H,2-4,8,11-18H2,1H3
InChIKeyNWMRBVLANLJULX-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.40
Rot. Bonds8

About 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide

2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359867) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359867
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(Cc3ccccc3)S(=O)(=O)C2)CC1
InChIInChI=1S/C20H33N3O2S/c1-2-3-4-8-11-21-12-14-22(15-13-21)20-17-23(26(24,25)18-20)16-19-9-6-5-7-10-19/h5-7,9-10,20H,2-4,8,11-18H2,1H3
InChIKeyNWMRBVLANLJULX-UHFFFAOYSA-N
XLogP2.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Benzyl-4-piperidinyl)-4-(methylsulfonyl)piperazine
CID 878477
2-(2-Phenylethyl)-4-pyrrolidin-1-yl-1,2-thiazolidine 1,1-dioxide
CID 51360667
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-Benzyl-4-(benzylsulfonyl)piperazine
CID 669283
1-(4-Methyl-cyclohexyl)-4-phenylmethanesulfonyl-piperazine
CID 1151775
1-(Ethylsulfonyl)-4-(4-phenylbutan-2-yl)piperazine
CID 2902684
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
1-[(3-Methylphenyl)methyl]-4-[(phenylmethyl)sulfonyl]piperazine
CID 8163021
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
1-Benzyl-4-[(3-methylbenzyl)sulfonyl]piperazine
CID 17741443
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404543

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51359867) is 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(Cc3ccccc3)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is NWMRBVLANLJULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-2-3-4-8-11-21-12-14-22(15-13-21)20-17-23(26(24,25)18-20)16-19-9-6-5-7-10-19/h5-7,9-10,20H,2-4,8,11-18H2,1H3.
What are the key properties of 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 379.57 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).