2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide

C17H27N3O2S — CID 141184673

IUPAC2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)N1CCN(c2ccc(CN3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-15(2)18-9-11-19(12-10-18)17-6-4-16(5-7-17)14-20-8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3
InChIKeyAYJXHYVRVYKETG-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.75
Rot. Bonds4

About 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide

2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 141184673) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID141184673
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)N1CCN(c2ccc(CN3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C17H27N3O2S/c1-15(2)18-9-11-19(12-10-18)17-6-4-16(5-7-17)14-20-8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3
InChIKeyAYJXHYVRVYKETG-UHFFFAOYSA-N
XLogP1.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
1-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-amine
CID 117436732
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 168512730
N,N'-dimethyl-N'-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]propane-1,3-diamine
CID 155405564
[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-fluorophenyl]methanamine
CID 107878764
1-(4-isocyanatophenyl)-4-propan-2-ylpiperazine
CID 169353830
2-(thiophen-2-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 82127178
(4-methylsulfanylphenyl)-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanone
CID 166135522
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropan-1-amine
CID 117403011
2-[(5-chlorothiophen-2-yl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 60523011

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide (CID 141184673) is 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide is CC(C)N1CCN(c2ccc(CN3CCCS3(=O)=O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is AYJXHYVRVYKETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-15(2)18-9-11-19(12-10-18)17-6-4-16(5-7-17)14-20-8-3-13-23(20,21)22/h4-7,15H,3,8-14H2,1-2H3.
What are the key properties of 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide?
2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 337.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 141184673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).