7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C24H19N5OS — CID 159266664

IUPAC7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccncc4)cc3)C2=S)cc1C
InChIInChI=1S/C24H19N5OS/c1-16-14-20(15-27-21(16)25-2)28-22(30)24(10-3-11-24)29(23(28)31)19-6-4-17(5-7-19)18-8-12-26-13-9-18/h4-9,12-15H,3,10-11H2,1H3
InChIKeyKXEQRAHLLUCWEG-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.06
Rot. Bonds3

About 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 159266664) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
PubChem CID159266664
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
SMILES[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccncc4)cc3)C2=S)cc1C
InChIInChI=1S/C24H19N5OS/c1-16-14-20(15-27-21(16)25-2)28-22(30)24(10-3-11-24)29(23(28)31)19-6-4-17(5-7-19)18-8-12-26-13-9-18/h4-9,12-15H,3,10-11H2,1H3
InChIKeyKXEQRAHLLUCWEG-UHFFFAOYSA-N
XLogP5.06
TPSA53.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 159266664) is 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is [C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(-c4ccncc4)cc3)C2=S)cc1C.
What is the InChIKey of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is KXEQRAHLLUCWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-16-14-20(15-27-21(16)25-2)28-22(30)24(10-3-11-24)29(23(28)31)19-6-4-17(5-7-19)18-8-12-26-13-9-18/h4-9,12-15H,3,10-11H2,1H3.
What are the key properties of 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?
7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 425.52 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-pyridin-4-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 159266664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).