4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C21H20N4O6S — CID 123232126

IUPAC4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(Oc2cccc(C=C3SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20N4O6S/c1-12-18(30-14-5-7-25(8-6-14)21(28)29)22-11-23-19(12)31-15-4-2-3-13(9-15)10-16-17(26)24-20(27)32-16/h2-4,9-11,14H,5-8H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyYBKZFGWUAIUYJZ-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.42
Rot. Bonds5

About 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 123232126) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID123232126
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(Oc2cccc(C=C3SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C21H20N4O6S/c1-12-18(30-14-5-7-25(8-6-14)21(28)29)22-11-23-19(12)31-15-4-2-3-13(9-15)10-16-17(26)24-20(27)32-16/h2-4,9-11,14H,5-8H2,1H3,(H,28,29)(H,24,26,27)
InChIKeyYBKZFGWUAIUYJZ-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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

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-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
(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
(5Z)-5-[[3-[6-(3-fluoropiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88920080
5-[[3-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxyphenyl]methylidene]-3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 87223727
tert-butyl 4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 87223817
(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)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 56959797
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 54102589
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
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
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 123232126) is 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1c(Oc2cccc(C=C3SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is YBKZFGWUAIUYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-12-18(30-14-5-7-25(8-6-14)21(28)29)22-11-23-19(12)31-15-4-2-3-13(9-15)10-16-17(26)24-20(27)32-16/h2-4,9-11,14H,5-8H2,1H3,(H,28,29)(H,24,26,27).
What are the key properties of 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 123232126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).