5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

C26H28N4O2S2 — CID 23429223

IUPAC5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C26H28N4O2S2/c1-4-29-23(28-12-8-9-17(2)15-28)20(18(3)21(14-27)24(29)31)13-22-25(32)30(26(33)34-22)16-19-10-6-5-7-11-19/h5-7,10-11,13,17H,4,8-9,12,15-16H2,1-3H3/b22-13+
InChIKeyZZGPBOOHCAQSEU-LPYMAVHISA-N
MW492.67 g/mol
LogP4.69
Rot. Bonds5

About 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 23429223) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
PubChem CID23429223
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC Name5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C26H28N4O2S2/c1-4-29-23(28-12-8-9-17(2)15-28)20(18(3)21(14-27)24(29)31)13-22-25(32)30(26(33)34-22)16-19-10-6-5-7-11-19/h5-7,10-11,13,17H,4,8-9,12,15-16H2,1-3H3/b22-13+
InChIKeyZZGPBOOHCAQSEU-LPYMAVHISA-N
XLogP4.69
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5264916
6-(azepan-1-yl)-5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316264
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 6317719
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-benzylpiperazin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 23429185
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316835
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-morpholin-4-yl-2-oxopyridine-3-carbonitrile
CID 3360773
1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 23429225
6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 23429262
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
CID 4711400
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6317398
6-(4-benzylpiperazin-1-yl)-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6315816
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 5266321

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 23429223) is 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is ZZGPBOOHCAQSEU-LPYMAVHISA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-4-29-23(28-12-8-9-17(2)15-28)20(18(3)21(14-27)24(29)31)13-22-25(32)30(26(33)34-22)16-19-10-6-5-7-11-19/h5-7,10-11,13,17H,4,8-9,12,15-16H2,1-3H3/b22-13+.
What are the key properties of 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 492.67 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23429223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).