(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

C25H29FN6O3S — CID 146239856

IUPAC(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC[C@@]1(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)CS(=O)(=NC)C2(CCCC2)C(N)=N1
InChIInChI=1S/C25H29FN6O3S/c1-4-24(15-36(33,28-2)25(23(27)31-24)9-5-6-10-25)18-11-16(7-8-19(18)26)21-12-20(32-35-21)22-29-13-17(34-3)14-30-22/h7-8,11-14H,4-6,9-10,15H2,1-3H3,(H2,27,31)/t24-,36?/m0/s1
InChIKeyLLVNRTJBQCOMFZ-YIDLWOTISA-N
MW512.61 g/mol
LogP4.33
Rot. Bonds5

About (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine

(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (PubChem CID 146239856) has the molecular formula C25H29FN6O3S and a molecular weight of 512.61 g/mol. Its IUPAC name is (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.

Molecular Properties

Compound Name(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
PubChem CID146239856
Molecular FormulaC25H29FN6O3S
Molecular Weight512.61 g/mol
Exact Mass512.20
IUPAC Name(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
SMILESCC[C@@]1(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)CS(=O)(=NC)C2(CCCC2)C(N)=N1
InChIInChI=1S/C25H29FN6O3S/c1-4-24(15-36(33,28-2)25(23(27)31-24)9-5-6-10-25)18-11-16(7-8-19(18)26)21-12-20(32-35-21)22-29-13-17(34-3)14-30-22/h7-8,11-14H,4-6,9-10,15H2,1-3H3,(H2,27,31)/t24-,36?/m0/s1
InChIKeyLLVNRTJBQCOMFZ-YIDLWOTISA-N
XLogP4.33
TPSA128.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The IUPAC name of (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine (CID 146239856) is (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine.
What is the SMILES notation for (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The canonical SMILES for (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is CC[C@@]1(c2cc(-c3cc(-c4ncc(OC)cn4)no3)ccc2F)CS(=O)(=NC)C2(CCCC2)C(N)=N1.
What is the InChIKey of (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
The InChIKey is LLVNRTJBQCOMFZ-YIDLWOTISA-N. The full InChI is InChI=1S/C25H29FN6O3S/c1-4-24(15-36(33,28-2)25(23(27)31-24)9-5-6-10-25)18-11-16(7-8-19(18)26)21-12-20(32-35-21)22-29-13-17(34-3)14-30-22/h7-8,11-14H,4-6,9-10,15H2,1-3H3,(H2,27,31)/t24-,36?/m0/s1.
What are the key properties of (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine?
(8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine has a molecular weight of 512.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-ethyl-8-[2-fluoro-5-[3-(5-methoxypyrimidin-2-yl)-1,2-oxazol-5-yl]phenyl]-6-methylimino-6-oxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine is sourced from PubChem (CID 146239856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).