3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

C22H25N3O4S — CID 3075456

IUPAC3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O4S/c26-20-16-30-21(17-6-8-19(9-7-17)25(28)29)24(20)15-14-23-12-10-22(27,11-13-23)18-4-2-1-3-5-18/h1-9,21,27H,10-16H2
InChIKeyXDEWPWGNMSOAKL-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.15
Rot. Bonds6

About 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one

3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 3075456) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID3075456
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C22H25N3O4S/c26-20-16-30-21(17-6-8-19(9-7-17)25(28)29)24(20)15-14-23-12-10-22(27,11-13-23)18-4-2-1-3-5-18/h1-9,21,27H,10-16H2
InChIKeyXDEWPWGNMSOAKL-UHFFFAOYSA-N
XLogP3.15
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one (CID 3075456) is 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1CCN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is XDEWPWGNMSOAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-20-16-30-21(17-6-8-19(9-7-17)25(28)29)24(20)15-14-23-12-10-22(27,11-13-23)18-4-2-1-3-5-18/h1-9,21,27H,10-16H2.
What are the key properties of 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one?
3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 427.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3075456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).