5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

C19H16N4O2S — CID 86683487

IUPAC5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cnc1C#N
InChIInChI=1S/C19H16N4O2S/c1-12-9-14(11-21-16(12)10-20)22-17(25)19(7-2-8-19)23(18(22)26)13-3-5-15(24)6-4-13/h3-6,9,11,24H,2,7-8H2,1H3
InChIKeyWVXUVKDUFMVDKZ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.03
Rot. Bonds2

About 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile

5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 86683487) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
PubChem CID86683487
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cnc1C#N
InChIInChI=1S/C19H16N4O2S/c1-12-9-14(11-21-16(12)10-20)22-17(25)19(7-2-8-19)23(18(22)26)13-3-5-15(24)6-4-13/h3-6,9,11,24H,2,7-8H2,1H3
InChIKeyWVXUVKDUFMVDKZ-UHFFFAOYSA-N
XLogP3.03
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
CID 87376250
3-methyl-5-[5-[4-(6-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 87375235
5-[3-(4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 87377884
3-methyl-5-[5-[4-(5-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 87376115
3-methyl-5-[8-oxo-5-(6-piperidin-4-yloxy-3-pyridinyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 130229852
2-chloro-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-3-methylbenzamide
CID 142791008
5-[5-[3-methoxy-4-(5-methylfuran-2-yl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
CID 130245838
5-[5-[6-[1-(cyanomethyl)piperidin-4-yl]oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
CID 130245132
N-(2-chlorophenyl)-4-[7-(6-cyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorobenzamide
CID 87376934
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
5-[5-(4-fluoro-3-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 86683475
4-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 150823430

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 86683487) is 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cnc1C#N.
What is the InChIKey of 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is WVXUVKDUFMVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-12-9-14(11-21-16(12)10-20)22-17(25)19(7-2-8-19)23(18(22)26)13-3-5-15(24)6-4-13/h3-6,9,11,24H,2,7-8H2,1H3.
What are the key properties of 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-hydroxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 86683487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).