5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C18H22FN3O2S — CID 151194975

IUPAC5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILESCN1CCC(Oc2ccc(N3C(=S)NC(=O)C34CCC4)c(F)c2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-21-9-5-12(6-10-21)24-13-3-4-15(14(19)11-13)22-17(25)20-16(23)18(22)7-2-8-18/h3-4,11-12H,2,5-10H2,1H3,(H,20,23,25)
InChIKeyNHCJMMUWWWUMEK-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.44
Rot. Bonds3

About 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 151194975) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID151194975
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILESCN1CCC(Oc2ccc(N3C(=S)NC(=O)C34CCC4)c(F)c2)CC1
InChIInChI=1S/C18H22FN3O2S/c1-21-9-5-12(6-10-21)24-13-3-4-15(14(19)11-13)22-17(25)20-16(23)18(22)7-2-8-18/h3-4,11-12H,2,5-10H2,1H3,(H,20,23,25)
InChIKeyNHCJMMUWWWUMEK-UHFFFAOYSA-N
XLogP2.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 151194975) is 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is CN1CCC(Oc2ccc(N3C(=S)NC(=O)C34CCC4)c(F)c2)CC1.
What is the InChIKey of 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is NHCJMMUWWWUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-21-9-5-12(6-10-21)24-13-3-4-15(14(19)11-13)22-17(25)20-16(23)18(22)7-2-8-18/h3-4,11-12H,2,5-10H2,1H3,(H,20,23,25).
What are the key properties of 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 363.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 151194975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).