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

C25H21N5OS — CID 87376115

IUPAC3-methyl-5-[5-[4-(5-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCc1cncc(-c2ccc(N3C(=S)N(c4cnc(C#N)c(C)c4)C(=O)C34CCC4)cc2)c1
InChIInChI=1S/C25H21N5OS/c1-16-10-19(14-27-13-16)18-4-6-20(7-5-18)30-24(32)29(23(31)25(30)8-3-9-25)21-11-17(2)22(12-26)28-15-21/h4-7,10-11,13-15H,3,8-9H2,1-2H3
InChIKeyQNTDCVNHOAZGDU-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.69
Rot. Bonds3

About 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

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 (PubChem CID 87376115) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-methyl-5-[5-[4-(5-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
PubChem CID87376115
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name3-methyl-5-[5-[4-(5-methyl-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile
SMILESCc1cncc(-c2ccc(N3C(=S)N(c4cnc(C#N)c(C)c4)C(=O)C34CCC4)cc2)c1
InChIInChI=1S/C25H21N5OS/c1-16-10-19(14-27-13-16)18-4-6-20(7-5-18)30-24(32)29(23(31)25(30)8-3-9-25)21-11-17(2)22(12-26)28-15-21/h4-7,10-11,13-15H,3,8-9H2,1-2H3
InChIKeyQNTDCVNHOAZGDU-UHFFFAOYSA-N
XLogP4.69
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc(-c2ccc(N3C(=S)N(c4cnc(C#N)c(C)c4)C(=O)C34CCC4)cc2)c1.
What is the InChIKey of 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?
The InChIKey is QNTDCVNHOAZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-16-10-19(14-27-13-16)18-4-6-20(7-5-18)30-24(32)29(23(31)25(30)8-3-9-25)21-11-17(2)22(12-26)28-15-21/h4-7,10-11,13-15H,3,8-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 439.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87376115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).