4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

C23H20N6O2S — CID 118395006

IUPAC4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5cccs5)n4)c3)o2)C12CC2
InChIInChI=1S/C23H20N6O2S/c30-20-23(7-8-23)29(11-10-24-20)22-26-14-18(31-22)15-3-1-4-16(13-15)27-21-25-9-6-17(28-21)19-5-2-12-32-19/h1-6,9,12-14H,7-8,10-11H2,(H,24,30)(H,25,27,28)
InChIKeyRKKYQHICJLZWPH-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.07
Rot. Bonds5

About 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one

4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (PubChem CID 118395006) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
PubChem CID118395006
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one
SMILESO=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5cccs5)n4)c3)o2)C12CC2
InChIInChI=1S/C23H20N6O2S/c30-20-23(7-8-23)29(11-10-24-20)22-26-14-18(31-22)15-3-1-4-16(13-15)27-21-25-9-6-17(28-21)19-5-2-12-32-19/h1-6,9,12-14H,7-8,10-11H2,(H,24,30)(H,25,27,28)
InChIKeyRKKYQHICJLZWPH-UHFFFAOYSA-N
XLogP4.07
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The IUPAC name of 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one (CID 118395006) is 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one.
What is the SMILES notation for 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The canonical SMILES for 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is O=C1NCCN(c2ncc(-c3cccc(Nc4nccc(-c5cccs5)n4)c3)o2)C12CC2.
What is the InChIKey of 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
The InChIKey is RKKYQHICJLZWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c30-20-23(7-8-23)29(11-10-24-20)22-26-14-18(31-22)15-3-1-4-16(13-15)27-21-25-9-6-17(28-21)19-5-2-12-32-19/h1-6,9,12-14H,7-8,10-11H2,(H,24,30)(H,25,27,28).
What are the key properties of 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one?
4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one has a molecular weight of 444.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-oxazol-2-yl]-4,7-diazaspiro[2.5]octan-8-one is sourced from PubChem (CID 118395006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).