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

C20H18N4O2S — CID 87376250

IUPAC5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCOc1ccc(N2C(=S)N(c3cnc(C#N)c(C)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-10-15(12-22-17(13)11-21)23-18(25)20(8-3-9-20)24(19(23)27)14-4-6-16(26-2)7-5-14/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyACHMJTJKFYOMTK-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.33
Rot. Bonds3

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

5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 87376250) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
PubChem CID87376250
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
SMILESCOc1ccc(N2C(=S)N(c3cnc(C#N)c(C)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-10-15(12-22-17(13)11-21)23-18(25)20(8-3-9-20)24(19(23)27)14-4-6-16(26-2)7-5-14/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyACHMJTJKFYOMTK-UHFFFAOYSA-N
XLogP3.33
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Jnj-63576253
CID 130229812
5-(8-Oxo-5-(4-(piperidin-4-yloxy)phenyl)-6-thioxo-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)picolinonitrile
CID 53373087
5-(5-(4-((1-Methylpiperidin-4-yl)oxy)phenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)picolinonitrile
CID 86683482
5-(5-(4-Hydroxyphenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)picolinonitrile
CID 86683483
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
3-Methoxy-5-[5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 130229902
5-[5-[6-(1-Methylpiperidin-4-yl)oxypyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130230143
3-Chloro-5-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 130245154
3-Methoxy-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 130245820
N-(4-methoxyphenyl)-2-[1-methyl-5-oxo-3-(4-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]acetamide
CID 2936303
2-[1-benzyl-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide
CID 2949800
(5Z)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethylene)-2-thioxoimidazolidin-4-one
CID 12004506

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile (CID 87376250) is 5-[5-(4-methoxyphenyl)-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-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is COc1ccc(N2C(=S)N(c3cnc(C#N)c(C)c3)C(=O)C23CCC3)cc1.
What is the InChIKey of 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is ACHMJTJKFYOMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-10-15(12-22-17(13)11-21)23-18(25)20(8-3-9-20)24(19(23)27)14-4-6-16(26-2)7-5-14/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile?
5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 87376250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).