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

C25H28N4O6S — CID 75202770

IUPACtert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28N4O6S/c1-15-21(33-17-8-10-29(11-9-17)24(32)35-25(2,3)4)26-14-27-22(15)34-18-7-5-6-16(12-18)13-19-20(30)28-23(31)36-19/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,30,31)/b19-13-
InChIKeyNADCFVPGZSKQFI-UYRXBGFRSA-N
MW512.59 g/mol
LogP4.68
Rot. Bonds5

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

tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 75202770) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID75202770
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Nametert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H28N4O6S/c1-15-21(33-17-8-10-29(11-9-17)24(32)35-25(2,3)4)26-14-27-22(15)34-18-7-5-6-16(12-18)13-19-20(30)28-23(31)36-19/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,30,31)/b19-13-
InChIKeyNADCFVPGZSKQFI-UYRXBGFRSA-N
XLogP4.68
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.68
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 tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-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]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 75202770) is tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-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]-5-methylpyrimidin-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]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2cccc(/C=C3\SC(=O)NC3=O)c2)ncnc1OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NADCFVPGZSKQFI-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-15-21(33-17-8-10-29(11-9-17)24(32)35-25(2,3)4)26-14-27-22(15)34-18-7-5-6-16(12-18)13-19-20(30)28-23(31)36-19/h5-7,12-14,17H,8-11H2,1-4H3,(H,28,30,31)/b19-13-.
What are the key properties of tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 4.68, 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]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 75202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).