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

C20H25N5O2S2 — CID 6316584

IUPAC4-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
SMILESCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C20H25N5O2S2/c1-5-6-25-17(24-9-7-22(3)8-10-24)14(13(2)15(12-21)18(25)26)11-16-19(27)23(4)20(28)29-16/h11H,5-10H2,1-4H3/b16-11-
InChIKeyAQKMPBBWGSRLET-WJDWOHSUSA-N
MW431.59 g/mol
LogP2.02
Rot. Bonds4

About 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

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 (PubChem CID 6316584) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID6316584
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name4-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
SMILESCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C20H25N5O2S2/c1-5-6-25-17(24-9-7-22(3)8-10-24)14(13(2)15(12-21)18(25)26)11-16-19(27)23(4)20(28)29-16/h11H,5-10H2,1-4H3/b16-11-
InChIKeyAQKMPBBWGSRLET-WJDWOHSUSA-N
XLogP2.02
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile with MolForge

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Related Compounds

1-butyl-4-methyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317545
4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 5265571
1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6317547
5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429745
6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 5266081
1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317548
3-[(5E)-5-[[5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23429738
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
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
6-(azepan-1-yl)-1-ethyl-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 23429476
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
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429730

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is AQKMPBBWGSRLET-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-5-6-25-17(24-9-7-22(3)8-10-24)14(13(2)15(12-21)18(25)26)11-16-19(27)23(4)20(28)29-16/h11H,5-10H2,1-4H3/b16-11-.
What are the key properties of 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?
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 has a molecular weight of 431.59 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6316584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).