5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C28H28N6O3S2 — CID 23428717

IUPAC5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N
InChIInChI=1S/C28H28N6O3S2/c1-17-20(24(32-13-9-6-10-14-32)30(3)25(35)21(17)16-29)15-22-26(36)33(28(38)39-22)23-18(2)31(4)34(27(23)37)19-11-7-5-8-12-19/h5,7-8,11-12,15H,6,9-10,13-14H2,1-4H3/b22-15+
InChIKeyNNQREWAUVFWCTD-PXLXIMEGSA-N
MW560.71 g/mol
LogP3.76
Rot. Bonds4

About 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 23428717) has the molecular formula C28H28N6O3S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID23428717
Molecular FormulaC28H28N6O3S2
Molecular Weight560.71 g/mol
Exact Mass560.17
IUPAC Name5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
SMILESCc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N
InChIInChI=1S/C28H28N6O3S2/c1-17-20(24(32-13-9-6-10-14-32)30(3)25(35)21(17)16-29)15-22-26(36)33(28(38)39-22)23-18(2)31(4)34(27(23)37)19-11-7-5-8-12-19/h5,7-8,11-12,15H,6,9-10,13-14H2,1-4H3/b22-15+
InChIKeyNNQREWAUVFWCTD-PXLXIMEGSA-N
XLogP3.76
TPSA96.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile with MolForge

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Related Compounds

6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316282
5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6316478
6-(azepan-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318137
5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-(4-phenylpiperazin-1-yl)-1-propylpyridine-3-carbonitrile
CID 23430014
6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316324
6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6317637
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 4308708
ethyl 1-[1-butyl-5-cyano-3-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
CID 23430622
6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 18831221
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5119066
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 3269470
6-[(5Z)-5-[[5-cyano-1,4-dimethyl-6-oxo-2-(4-phenylpiperazin-1-yl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6315500

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 23428717) is 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N.
What is the InChIKey of 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is NNQREWAUVFWCTD-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H28N6O3S2/c1-17-20(24(32-13-9-6-10-14-32)30(3)25(35)21(17)16-29)15-22-26(36)33(28(38)39-22)23-18(2)31(4)34(27(23)37)19-11-7-5-8-12-19/h5,7-8,11-12,15H,6,9-10,13-14H2,1-4H3/b22-15+.
What are the key properties of 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 560.71 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 23428717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).