3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

C23H22N2O5S — CID 45251428

IUPAC3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1
InChIInChI=1S/C23H22N2O5S/c26-20(14-25-21(27)15-31-23(25)29)24-12-4-5-17(13-24)22(28)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2
InChIKeyVAQMRNNQRCRKJV-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.60
Rot. Bonds6

About 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione

3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 45251428) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID45251428
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1
InChIInChI=1S/C23H22N2O5S/c26-20(14-25-21(27)15-31-23(25)29)24-12-4-5-17(13-24)22(28)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2
InChIKeyVAQMRNNQRCRKJV-UHFFFAOYSA-N
XLogP3.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 42306399
2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 45218026
1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42094086
(4-phenoxyphenyl)-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 45178915
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
3-[2-oxo-2-[(3R)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 42099253
1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 45241198
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
5,6-dimethyl-3-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25455356
5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 95728552
3-[3-(4-phenoxybenzoyl)piperidin-1-yl]propanamide
CID 56863001

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 45251428) is 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CN2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VAQMRNNQRCRKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c26-20(14-25-21(27)15-31-23(25)29)24-12-4-5-17(13-24)22(28)16-8-10-19(11-9-16)30-18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-15H2.
What are the key properties of 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?
3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45251428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).