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

C24H26N4O6S — CID 56959214

IUPAC2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C24H26N4O6S/c1-15(2)13-32-24(31)28-8-6-17(7-9-28)33-20-12-21(26-14-25-20)34-18-5-3-4-16(10-18)11-19-22(29)27-23(30)35-19/h3-5,10-12,14-15,17H,6-9,13H2,1-2H3,(H,27,29,30)/b19-11-
InChIKeyZEVCWFBCXFIJHH-ODLFYWEKSA-N
MW498.56 g/mol
LogP4.23
Rot. Bonds7

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

2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 56959214) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID56959214
Molecular FormulaC24H26N4O6S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIInChI=1S/C24H26N4O6S/c1-15(2)13-32-24(31)28-8-6-17(7-9-28)33-20-12-21(26-14-25-20)34-18-5-3-4-16(10-18)11-19-22(29)27-23(30)35-19/h3-5,10-12,14-15,17H,6-9,13H2,1-2H3,(H,27,29,30)/b19-11-
InChIKeyZEVCWFBCXFIJHH-ODLFYWEKSA-N
XLogP4.23
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.23
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 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 56959214) is 2-methylpropyl 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 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1.
What is the InChIKey of 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZEVCWFBCXFIJHH-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-15(2)13-32-24(31)28-8-6-17(7-9-28)33-20-12-21(26-14-25-20)34-18-5-3-4-16(10-18)11-19-22(29)27-23(30)35-19/h3-5,10-12,14-15,17H,6-9,13H2,1-2H3,(H,27,29,30)/b19-11-.
What are the key properties of 2-methylpropyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
2-methylpropyl 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 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 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 56959214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).