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

C24H26N4O6S — CID 56959213

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

2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 56959213) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 56959213
• Molecular Formula: C24H26N4O6S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)COC(=O)N1CCC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CC1
• InChI: InChI=1S/C24H26N4O6S/c1-15(2)13-32-24(31)28-9-7-18(8-10-28)34-21-12-20(25-14-26-21)33-17-5-3-16(4-6-17)11-19-22(29)27-23(30)35-19/h3-6,11-12,14-15,18H,7-10,13H2,1-2H3,(H,27,29,30)/b19-11-
• InChIKey: QXDRVTFQPDXNRQ-ODLFYWEKSA-N
• XLogP: 4.23
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[6-[4-[(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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 56959213) is 2-methylpropyl 4-[6-[4-[(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-[4-[(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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CC1.

What is the InChIKey of 2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is QXDRVTFQPDXNRQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H26N4O6S/c1-15(2)13-32-24(31)28-9-7-18(8-10-28)34-21-12-20(25-14-26-21)33-17-5-3-16(4-6-17)11-19-22(29)27-23(30)35-19/h3-6,11-12,14-15,18H,7-10,13H2,1-2H3,(H,27,29,30)/b19-11-.

What are the key properties of 2-methylpropyl 4-[6-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

2-methylpropyl 4-[6-[4-[(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-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 56959213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).