5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H27N3O4S — CID 86584553

IUPAC5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C24H27N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,14,18,20,25,28H,10-13,15-16H2,(H,26,29,30)/t20-/m0/s1
InChIKeyAAWKJUQKNFCLBQ-FQEVSTJZSA-N
MW453.56 g/mol
LogP3.01
Rot. Bonds8

About 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 86584553) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID86584553
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C24H27N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,14,18,20,25,28H,10-13,15-16H2,(H,26,29,30)/t20-/m0/s1
InChIKeyAAWKJUQKNFCLBQ-FQEVSTJZSA-N
XLogP3.01
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione 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

(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937666
5-[[4-[4-[[(2R)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 173228022
(5Z)-2-(1-benzylpiperidin-4-yl)imino-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135427659
(5Z)-5-[[3-fluoro-4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937660
(3Z)-3-[(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1,1-dimethylguanidine
CID 142109147
ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate
CID 135493144
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75003786
4-methyl-1-[(1-phenylpiperidin-4-yl)amino]pentan-2-ol
CID 103779736
(5Z)-5-[[4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344651
4-hydroxy-5-[[4-[4-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]piperidin-1-yl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90916091
N-cyclopentyl-4-[4-[[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]piperidin-1-yl]benzamide
CID 42480876
1-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-phenoxypropan-2-ol
CID 141051697

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 86584553) is 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1.
What is the InChIKey of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AAWKJUQKNFCLBQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4S/c28-20(16-31-21-4-2-1-3-5-21)15-25-18-10-12-27(13-11-18)19-8-6-17(7-9-19)14-22-23(29)26-24(30)32-22/h1-9,14,18,20,25,28H,10-13,15-16H2,(H,26,29,30)/t20-/m0/s1.
What are the key properties of 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.56 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86584553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).