[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone

C18H21N3O3S — CID 97208911

IUPAC[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncccn2)o1)N1CCC[C@]2(CCOC2)C1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-1-5-18(12-21)6-10-23-13-18)15-4-3-14(24-15)11-25-17-19-7-2-8-20-17/h2-4,7-8H,1,5-6,9-13H2/t18-/m0/s1
InChIKeyLDJAIJCJIYFVOD-SFHVURJKSA-N
MW359.45 g/mol
LogP3.00
Rot. Bonds4

About [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone

[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 97208911) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
PubChem CID97208911
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CSc2ncccn2)o1)N1CCC[C@]2(CCOC2)C1
InChIInChI=1S/C18H21N3O3S/c22-16(21-9-1-5-18(12-21)6-10-23-13-18)15-4-3-14(24-15)11-25-17-19-7-2-8-20-17/h2-4,7-8H,1,5-6,9-13H2/t18-/m0/s1
InChIKeyLDJAIJCJIYFVOD-SFHVURJKSA-N
XLogP3.00
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone (CID 97208911) is [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone is O=C(c1ccc(CSc2ncccn2)o1)N1CCC[C@]2(CCOC2)C1.
What is the InChIKey of [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is LDJAIJCJIYFVOD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-16(21-9-1-5-18(12-21)6-10-23-13-18)15-4-3-14(24-15)11-25-17-19-7-2-8-20-17/h2-4,7-8H,1,5-6,9-13H2/t18-/m0/s1.
What are the key properties of [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone?
[(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 359.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-oxa-9-azaspiro[4.5]decan-9-yl]-[5-(pyrimidin-2-ylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 97208911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).