5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

C17H19N3O2S — CID 972821

IUPAC5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIInChI=1S/C17H19N3O2S/c1-22-13-7-5-12(6-8-13)20-16(23)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,23H,2-4,9-10H2,1H3,(H,19,21)
InChIKeyZBNBGBHHMXWEFC-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.96
Rot. Bonds2

About 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile

5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (PubChem CID 972821) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
PubChem CID972821
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILESCOc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1
InChIInChI=1S/C17H19N3O2S/c1-22-13-7-5-12(6-8-13)20-16(23)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,23H,2-4,9-10H2,1H3,(H,19,21)
InChIKeyZBNBGBHHMXWEFC-UHFFFAOYSA-N
XLogP2.96
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile (CID 972821) is 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is COc1ccc(N2C(S)=C(C#N)C(=O)NC23CCCCC3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
The InChIKey is ZBNBGBHHMXWEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-22-13-7-5-12(6-8-13)20-16(23)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,23H,2-4,9-10H2,1H3,(H,19,21).
What are the key properties of 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile?
5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile is sourced from PubChem (CID 972821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).