phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate

C22H20N2O5S — CID 54102589

IUPACphenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)Oc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C22H20N2O5S/c25-20-19(30-21(26)23-20)14-15-6-8-17(9-7-15)28-18-10-12-24(13-11-18)22(27)29-16-4-2-1-3-5-16/h1-9,14,18H,10-13H2,(H,23,25,26)
InChIKeyNBNVREXWUYEERD-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.05
Rot. Bonds4

About phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate

phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 54102589) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
PubChem CID54102589
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namephenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
SMILESO=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)Oc4ccccc4)CC3)cc2)S1
InChIInChI=1S/C22H20N2O5S/c25-20-19(30-21(26)23-20)14-15-6-8-17(9-7-15)28-18-10-12-24(13-11-18)22(27)29-16-4-2-1-3-5-16/h1-9,14,18H,10-13H2,(H,23,25,26)
InChIKeyNBNVREXWUYEERD-UHFFFAOYSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
phenyl 4-(4-methylphenoxy)piperidine-1-carboxylate
CID 110397090
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 56960929
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
(1-aminocyclohexyl)-(4-phenoxypiperidin-1-yl)methanone
CID 119290343
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] (2S)-1-pyridin-2-ylpyrrolidine-2-carboxylate
CID 11610926
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
phenyl 4-(2-oxopropoxy)piperidine-1-carboxylate
CID 89146038

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate (CID 54102589) is phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate is O=C1NC(=O)C(=Cc2ccc(OC3CCN(C(=O)Oc4ccccc4)CC3)cc2)S1.
What is the InChIKey of phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is NBNVREXWUYEERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c25-20-19(30-21(26)23-20)14-15-6-8-17(9-7-15)28-18-10-12-24(13-11-18)22(27)29-16-4-2-1-3-5-16/h1-9,14,18H,10-13H2,(H,23,25,26).
What are the key properties of phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate?
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 54102589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).