tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H26N4O6S — CID 56960929

IUPACtert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C24H26N4O6S/c1-24(2,3)34-23(31)28-9-7-16(8-10-28)32-19-13-20(26-14-25-19)33-17-6-4-5-15(11-17)12-18-21(29)27-22(30)35-18/h4-6,11-14,16H,7-10H2,1-3H3,(H,27,29,30)/b18-12-
InChIKeyKVDJGLFYDFZJII-PDGQHHTCSA-N
MW498.56 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 56960929) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID56960929
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Nametert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C24H26N4O6S/c1-24(2,3)34-23(31)28-9-7-16(8-10-28)32-19-13-20(26-14-25-19)33-17-6-4-5-15(11-17)12-18-21(29)27-22(30)35-18/h4-6,11-14,16H,7-10H2,1-3H3,(H,27,29,30)/b18-12-
InChIKeyKVDJGLFYDFZJII-PDGQHHTCSA-N
XLogP4.37
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxy-2-methylpiperidine-1-carboxylic acid
CID 87223747
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
phenyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]piperidine-1-carboxylate
CID 54102589
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
4-[6-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 123193793
tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87386192
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
tert-butyl 4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 68948434
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
CID 86666498
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 56960929) is tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KVDJGLFYDFZJII-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-24(2,3)34-23(31)28-9-7-16(8-10-28)32-19-13-20(26-14-25-19)33-17-6-4-5-15(11-17)12-18-21(29)27-22(30)35-18/h4-6,11-14,16H,7-10H2,1-3H3,(H,27,29,30)/b18-12-.
What are the key properties of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 56960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).