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

C24H30N4O4S2 — CID 5265770

IUPAC4-[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
SMILESCCCn1c(N2CCCC(C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H30N4O4S2/c1-4-9-27-21(26-10-5-7-15(2)14-26)17(16(3)18(13-25)22(27)31)12-19-23(32)28(24(33)34-19)11-6-8-20(29)30/h12,15H,4-11,14H2,1-3H3,(H,29,30)
InChIKeyCREHIHVQLOVBSN-UHFFFAOYSA-N
MW502.66 g/mol
LogP3.74
Rot. Bonds8

About 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

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 (PubChem CID 5265770) has the molecular formula C24H30N4O4S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID5265770
Molecular FormulaC24H30N4O4S2
Molecular Weight502.66 g/mol
Exact Mass502.17
IUPAC Name4-[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
SMILESCCCn1c(N2CCCC(C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H30N4O4S2/c1-4-9-27-21(26-10-5-7-15(2)14-26)17(16(3)18(13-25)22(27)31)12-19-23(32)28(24(33)34-19)11-6-8-20(29)30/h12,15H,4-11,14H2,1-3H3,(H,29,30)
InChIKeyCREHIHVQLOVBSN-UHFFFAOYSA-N
XLogP3.74
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.74
H-Bond Donors ≤ 51
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-[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 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

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
4-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 23428836
11-[(5E)-5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 23429893
6-[5-[[5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 5265830
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
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
11-[(5E)-5-[[5-cyano-2-(3-ethoxycarbonylpiperidin-1-yl)-4-methyl-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 23429931
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
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
6-[(5Z)-5-[[1-butyl-5-cyano-2-(3,5-dimethylpiperidin-1-yl)-4-methyl-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6317793
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
1,4-dimethyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6315304

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(N2CCCC(C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is CREHIHVQLOVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S2/c1-4-9-27-21(26-10-5-7-15(2)14-26)17(16(3)18(13-25)22(27)31)12-19-23(32)28(24(33)34-19)11-6-8-20(29)30/h12,15H,4-11,14H2,1-3H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 502.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5265770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).