5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H21N3O4S2 — CID 2766094

IUPAC5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)S1
InChIInChI=1S/C20H21N3O4S2/c24-19-18(28-20(25)21-19)14-15-6-8-17(9-7-15)29(26,27)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,24,25)
InChIKeyXFOWKFXLTXOMFP-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.09
Rot. Bonds5

About 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2766094) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2766094
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)S1
InChIInChI=1S/C20H21N3O4S2/c24-19-18(28-20(25)21-19)14-15-6-8-17(9-7-15)29(26,27)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,24,25)
InChIKeyXFOWKFXLTXOMFP-UHFFFAOYSA-N
XLogP2.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{[benzyl(Propyl)amino]methyl}phenyl)-2-[4-(Ethylsulfonyl)phenyl]acetamide
CID 72193937
4-{4-[(4-Phenylpiperazin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one
CID 2974169
4-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 1262873
N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56954220
N-[4-[[cyclohexylmethyl(propyl)amino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738524
N-[4-[[cyclopentylmethyl(propyl)amino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738537
N-[4-[[benzyl(methyl)amino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738558
N-[4-[[benzyl(butyl)amino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738574
2-(4-ethylsulfonylphenyl)-N-[4-[2-(N-propylanilino)ethyl]phenyl]acetamide
CID 141738579
N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738586
N-[4-[[benzyl(propyl)amino]methyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 141738603
(4-Phenyl-piperazin-1-yl)-[4-(pyrrolidine-1-sulfonyl)-phenyl]-methanone
CID 1086756

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 2766094) is 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)S1.
What is the InChIKey of 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XFOWKFXLTXOMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-19-18(28-20(25)21-19)14-15-6-8-17(9-7-15)29(26,27)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,21,24,25).
What are the key properties of 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.54 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2766094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).