6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide

C26H22N6O4S — CID 118339271

IUPAC6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
SMILESO=C1NC(=O)/C(=C\c2cc(Oc3ccccc3)nc(N3CC4(CN(C(=O)Nc5ccccc5)C4)C3)n2)S1
InChIInChI=1S/C26H22N6O4S/c33-22-20(37-25(35)30-22)11-18-12-21(36-19-9-5-2-6-10-19)29-23(27-18)31-13-26(14-31)15-32(16-26)24(34)28-17-7-3-1-4-8-17/h1-12H,13-16H2,(H,28,34)(H,30,33,35)/b20-11+
InChIKeyRBZCWCATHUKEOY-RGVLZGJSSA-N
MW514.57 g/mol
LogP3.95
Rot. Bonds5

About 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide

6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide (PubChem CID 118339271) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide.

Molecular Properties

Compound Name6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
PubChem CID118339271
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide
SMILESO=C1NC(=O)/C(=C\c2cc(Oc3ccccc3)nc(N3CC4(CN(C(=O)Nc5ccccc5)C4)C3)n2)S1
InChIInChI=1S/C26H22N6O4S/c33-22-20(37-25(35)30-22)11-18-12-21(36-19-9-5-2-6-10-19)29-23(27-18)31-13-26(14-31)15-32(16-26)24(34)28-17-7-3-1-4-8-17/h1-12H,13-16H2,(H,28,34)(H,30,33,35)/b20-11+
InChIKeyRBZCWCATHUKEOY-RGVLZGJSSA-N
XLogP3.95
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The IUPAC name of 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide (CID 118339271) is 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide.
What is the SMILES notation for 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The canonical SMILES for 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide is O=C1NC(=O)/C(=C\c2cc(Oc3ccccc3)nc(N3CC4(CN(C(=O)Nc5ccccc5)C4)C3)n2)S1.
What is the InChIKey of 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide?
The InChIKey is RBZCWCATHUKEOY-RGVLZGJSSA-N. The full InChI is InChI=1S/C26H22N6O4S/c33-22-20(37-25(35)30-22)11-18-12-21(36-19-9-5-2-6-10-19)29-23(27-18)31-13-26(14-31)15-32(16-26)24(34)28-17-7-3-1-4-8-17/h1-12H,13-16H2,(H,28,34)(H,30,33,35)/b20-11+.
What are the key properties of 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide?
6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-phenoxypyrimidin-2-yl]-N-phenyl-2,6-diazaspiro[3.3]heptane-2-carboxamide is sourced from PubChem (CID 118339271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).