7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C23H26N4O3S — CID 146462078

IUPAC7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILESCOc1cncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)c1
InChIInChI=1S/C23H26N4O3S/c1-29-20-13-17(14-25-15-20)26-21(28)23(9-2-10-23)27(22(26)31)16-3-5-18(6-4-16)30-19-7-11-24-12-8-19/h3-6,13-15,19,24H,2,7-12H2,1H3
InChIKeyFPAICIZVQKNLDK-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.28
Rot. Bonds5

About 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 146462078) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID146462078
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILESCOc1cncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)c1
InChIInChI=1S/C23H26N4O3S/c1-29-20-13-17(14-25-15-20)26-21(28)23(9-2-10-23)27(22(26)31)16-3-5-18(6-4-16)30-19-7-11-24-12-8-19/h3-6,13-15,19,24H,2,7-12H2,1H3
InChIKeyFPAICIZVQKNLDK-UHFFFAOYSA-N
XLogP3.28
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[8-oxo-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
7-(5,6-dimethyl-3-pyridinyl)-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 126514310
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-[8-oxo-5-[4-(piperidin-4-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
CID 130229616
5-[5-(4-methoxyphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
CID 87376250
ethyl 4-[4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]piperidine-1-carboxylate
CID 148586404
5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
CID 141310649
6-(5-methoxy-3-pyridinyl)-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 168981715
7-[6-(aminomethyl)-5-chloro-3-pyridinyl]-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 153475197
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
7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 159266664
2-chloro-4-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]benzonitrile;hydrochloride
CID 140833290

Frequently Asked Questions

What is the IUPAC name of 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 146462078) is 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is COc1cncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)c1.
What is the InChIKey of 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is FPAICIZVQKNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-20-13-17(14-25-15-20)26-21(28)23(9-2-10-23)27(22(26)31)16-3-5-18(6-4-16)30-19-7-11-24-12-8-19/h3-6,13-15,19,24H,2,7-12H2,1H3.
What are the key properties of 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 438.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methoxy-3-pyridinyl)-5-(4-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 146462078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).