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

C17H35N3O2S — CID 51359855

IUPAC2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(CCCC)S(=O)(=O)C2)CC1
InChIInChI=1S/C17H35N3O2S/c1-3-5-7-8-9-18-11-13-19(14-12-18)17-15-20(10-6-4-2)23(21,22)16-17/h17H,3-16H2,1-2H3
InChIKeyBQHAEPCRIFSQPZ-UHFFFAOYSA-N
MW345.55 g/mol
LogP2.00
Rot. Bonds9

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

2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359855) has the molecular formula C17H35N3O2S and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359855
Molecular FormulaC17H35N3O2S
Molecular Weight345.55 g/mol
Exact Mass345.24
IUPAC Name2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
SMILESCCCCCCN1CCN(C2CN(CCCC)S(=O)(=O)C2)CC1
InChIInChI=1S/C17H35N3O2S/c1-3-5-7-8-9-18-11-13-19(14-12-18)17-15-20(10-6-4-2)23(21,22)16-17/h17H,3-16H2,1-2H3
InChIKeyBQHAEPCRIFSQPZ-UHFFFAOYSA-N
XLogP2.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide (CID 51359855) is 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is CCCCCCN1CCN(C2CN(CCCC)S(=O)(=O)C2)CC1.
What is the InChIKey of 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is BQHAEPCRIFSQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2S/c1-3-5-7-8-9-18-11-13-19(14-12-18)17-15-20(10-6-4-2)23(21,22)16-17/h17H,3-16H2,1-2H3.
What are the key properties of 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide?
2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 345.55 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).