(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C25H25N3O4S — CID 98005992

IUPAC(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCCNCc3ccc(OCc4ccccc4)cn3)cc2)S1
InChIInChI=1S/C25H25N3O4S/c29-24-23(33-25(30)28-24)14-18-6-9-21(10-7-18)31-13-12-26-15-20-8-11-22(16-27-20)32-17-19-4-2-1-3-5-19/h1-11,16,23,26H,12-15,17H2,(H,28,29,30)/t23-/m0/s1
InChIKeyTZCQGOCYXOIDNY-QHCPKHFHSA-N
MW463.56 g/mol
LogP3.72
Rot. Bonds11

About (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 98005992) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID98005992
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](Cc2ccc(OCCNCc3ccc(OCc4ccccc4)cn3)cc2)S1
InChIInChI=1S/C25H25N3O4S/c29-24-23(33-25(30)28-24)14-18-6-9-21(10-7-18)31-13-12-26-15-20-8-11-22(16-27-20)32-17-19-4-2-1-3-5-19/h1-11,16,23,26H,12-15,17H2,(H,28,29,30)/t23-/m0/s1
InChIKeyTZCQGOCYXOIDNY-QHCPKHFHSA-N
XLogP3.72
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-5-[[4-[2-[methyl-(5-phenylmethoxy-2-pyridinyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 95162135
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;(5R)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 144936621
(5S)-5-[[4-[2-[5-[(1S)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 40636986
1-[6-[2-[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenoxy]ethyl]-3-pyridinyl]ethyl benzoate
CID 118430002
CID 87897089
CID 87897089
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59994027
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
6-[(2-phenoxyethylamino)methyl]pyridin-3-ol
CID 79783259
3-benzyl-6-[(5-phenylmethoxy-2-pyridinyl)methyl]piperazine-2,5-dione
CID 58981828
(5S)-5-[[4-[(4-oxo-3H-quinazolin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 136811211

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 98005992) is (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@H](Cc2ccc(OCCNCc3ccc(OCc4ccccc4)cn3)cc2)S1.
What is the InChIKey of (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is TZCQGOCYXOIDNY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c29-24-23(33-25(30)28-24)14-18-6-9-21(10-7-18)31-13-12-26-15-20-8-11-22(16-27-20)32-17-19-4-2-1-3-5-19/h1-11,16,23,26H,12-15,17H2,(H,28,29,30)/t23-/m0/s1.
What are the key properties of (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 463.56 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[2-[(5-phenylmethoxy-2-pyridinyl)methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 98005992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).