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

C21H26N4O2S2 — CID 23429831

IUPAC4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C21H26N4O2S2/c1-5-8-25-18(24-9-6-7-13(2)12-24)15(14(3)16(11-22)19(25)26)10-17-20(27)23(4)21(28)29-17/h10,13H,5-9,12H2,1-4H3/b17-10+
InChIKeyZUJITBKQMLKXSD-LICLKQGHSA-N
MW430.60 g/mol
LogP3.51
Rot. Bonds4

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

4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23429831) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID23429831
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C21H26N4O2S2/c1-5-8-25-18(24-9-6-7-13(2)12-24)15(14(3)16(11-22)19(25)26)10-17-20(27)23(4)21(28)29-17/h10,13H,5-9,12H2,1-4H3/b17-10+
InChIKeyZUJITBKQMLKXSD-LICLKQGHSA-N
XLogP3.51
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.51
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 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-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

4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 23429841
4-[5-[[5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5265770
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
CID 23429849
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6317711
1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 5266751
1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266700
4-methyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316584
2-[(5E)-5-[[1-butyl-5-cyano-4-methyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23430497
1-ethyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 23429217
5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23428815
1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5264678
4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6316426

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile (CID 23429831) is 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCCC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is ZUJITBKQMLKXSD-LICLKQGHSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-5-8-25-18(24-9-6-7-13(2)12-24)15(14(3)16(11-22)19(25)26)10-17-20(27)23(4)21(28)29-17/h10,13H,5-9,12H2,1-4H3/b17-10+.
What are the key properties of 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile?
4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 430.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23429831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).