4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid

C21H20N4O6S — CID 87223747

IUPAC4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CCN1C(=O)O
InChIInChI=1S/C21H20N4O6S/c1-12-8-15(6-7-25(12)21(28)29)31-18-10-17(22-11-23-18)30-14-4-2-13(3-5-14)9-16-19(26)24-20(27)32-16/h2-5,9-12,15H,6-8H2,1H3,(H,28,29)(H,24,26,27)/b16-9-
InChIKeyLLKUKQNOKJZRGG-SXGWCWSVSA-N
MW456.48 g/mol
LogP3.50
Rot. Bonds5

About 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid

4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid (PubChem CID 87223747) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid
PubChem CID87223747
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CCN1C(=O)O
InChIInChI=1S/C21H20N4O6S/c1-12-8-15(6-7-25(12)21(28)29)31-18-10-17(22-11-23-18)30-14-4-2-13(3-5-14)9-16-19(26)24-20(27)32-16/h2-5,9-12,15H,6-8H2,1H3,(H,28,29)(H,24,26,27)/b16-9-
InChIKeyLLKUKQNOKJZRGG-SXGWCWSVSA-N
XLogP3.50
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(5E)-5-[[3-[6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87223728
2-tert-butyl-4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 118249771
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123232126
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 54102589
(5Z)-5-[[4-[2-[[6-(4-ethoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10311204
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
(5Z)-5-[[4-[4-[(Z)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 59099662
5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3984250
(5E)-5-[[3-[6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87223676

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid (CID 87223747) is 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid is CC1CC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CCN1C(=O)O.
What is the InChIKey of 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid?
The InChIKey is LLKUKQNOKJZRGG-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-12-8-15(6-7-25(12)21(28)29)31-18-10-17(22-11-23-18)30-14-4-2-13(3-5-14)9-16-19(26)24-20(27)32-16/h2-5,9-12,15H,6-8H2,1H3,(H,28,29)(H,24,26,27)/b16-9-.
What are the key properties of 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid?
4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87223747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).