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

C24H33N5O2S2 — CID 5265539

IUPAC6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H33N5O2S2/c1-6-8-28-21(27-11-9-26(7-2)10-12-27)18(17(5)19(14-25)22(28)30)13-20-23(31)29(15-16(3)4)24(32)33-20/h13,16H,6-12,15H2,1-5H3
InChIKeyLFUNXAFDUAGYDI-UHFFFAOYSA-N
MW487.70 g/mol
LogP3.44
Rot. Bonds7

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

6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 5265539) has the molecular formula C24H33N5O2S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID5265539
Molecular FormulaC24H33N5O2S2
Molecular Weight487.70 g/mol
Exact Mass487.21
IUPAC Name6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H33N5O2S2/c1-6-8-28-21(27-11-9-26(7-2)10-12-27)18(17(5)19(14-25)22(28)30)13-20-23(31)29(15-16(3)4)24(32)33-20/h13,16H,6-12,15H2,1-5H3
InChIKeyLFUNXAFDUAGYDI-UHFFFAOYSA-N
XLogP3.44
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 53.44
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 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile with MolForge

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Related Compounds

5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265532
6-(4-benzylpiperazin-1-yl)-4-methyl-5-[(E)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429801
6-(4-ethylpiperazin-1-yl)-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265536
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
6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316831
6-[4-(2-fluorophenyl)piperazin-1-yl]-4-methyl-5-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile
CID 6317051
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
5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316559
6-(4-ethylpiperazin-1-yl)-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429715
1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5266942
2-[(5Z)-5-[[1-butyl-5-cyano-2-(4-ethylpiperazin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6317504
6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 3282356

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 5265539) is 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is LFUNXAFDUAGYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S2/c1-6-8-28-21(27-11-9-26(7-2)10-12-27)18(17(5)19(14-25)22(28)30)13-20-23(31)29(15-16(3)4)24(32)33-20/h13,16H,6-12,15H2,1-5H3.
What are the key properties of 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile?
6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 487.70 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 5265539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).