5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C20H22ClN3O3S — CID 45261005

IUPAC5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H21N3O3S.ClH/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18;/h1-2,5-10,15,17H,3-4,11-13H2,(H,22,24,25);1H/t15-,17?;/m0./s1
InChIKeyGSKFPXIQFKQTRS-YOXMSGLASA-N
MW419.93 g/mol
LogP3.45
Rot. Bonds6

About 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 45261005) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID45261005
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccccn3)cc2)S1
InChIInChI=1S/C20H21N3O3S.ClH/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18;/h1-2,5-10,15,17H,3-4,11-13H2,(H,22,24,25);1H/t15-,17?;/m0./s1
InChIKeyGSKFPXIQFKQTRS-YOXMSGLASA-N
XLogP3.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 45261005) is 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1NC(=O)C(Cc2ccc(OC[C@@H]3CCCN3c3ccccn3)cc2)S1.
What is the InChIKey of 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is GSKFPXIQFKQTRS-YOXMSGLASA-N. The full InChI is InChI=1S/C20H21N3O3S.ClH/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18;/h1-2,5-10,15,17H,3-4,11-13H2,(H,22,24,25);1H/t15-,17?;/m0./s1.
What are the key properties of 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 45261005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).