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

C22H22N4O6S — CID 56960789

IUPACmethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIInChI=1S/C22H22N4O6S/c1-13-19(23-12-24-20(13)32-16-7-9-26(10-8-16)22(29)30-2)31-15-5-3-14(4-6-15)11-17-18(27)25-21(28)33-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,27,28)/b17-11-
InChIKeyKBMSHZZUPJYRQD-BOPFTXTBSA-N
MW470.51 g/mol
LogP3.51
Rot. Bonds5

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

methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 56960789) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID56960789
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Namemethyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1
InChIInChI=1S/C22H22N4O6S/c1-13-19(23-12-24-20(13)32-16-7-9-26(10-8-16)22(29)30-2)31-15-5-3-14(4-6-15)11-17-18(27)25-21(28)33-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,27,28)/b17-11-
InChIKeyKBMSHZZUPJYRQD-BOPFTXTBSA-N
XLogP3.51
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 56960789) is methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COC(=O)N1CCC(Oc2ncnc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)c2C)CC1.
What is the InChIKey of methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KBMSHZZUPJYRQD-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-13-19(23-12-24-20(13)32-16-7-9-26(10-8-16)22(29)30-2)31-15-5-3-14(4-6-15)11-17-18(27)25-21(28)33-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,25,27,28)/b17-11-.
What are the key properties of methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 56960789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).