5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

C29H32N4O4S2 — CID 6316854

About 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 6316854) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 6316854
• Molecular Formula: C29H32N4O4S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.19
• IUPAC Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H32N4O4S2/c1-5-8-32-26(31-13-17(2)9-18(3)14-31)21(19(4)22(12-30)27(32)34)11-25-28(35)33(29(38)39-25)15-20-6-7-23-24(10-20)37-16-36-23/h6-7,10-11,17-18H,5,8-9,13-16H2,1-4H3/b25-11-
• InChIKey: OZEPVMDASINDIH-GATIEOLUSA-N
• XLogP: 5.05
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 6316854) is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The canonical SMILES for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(N2CC(C)CC(C)C2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is OZEPVMDASINDIH-GATIEOLUSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-5-8-32-26(31-13-17(2)9-18(3)14-31)21(19(4)22(12-30)27(32)34)11-25-28(35)33(29(38)39-25)15-20-6-7-23-24(10-20)37-16-36-23/h6-7,10-11,17-18H,5,8-9,13-16H2,1-4H3/b25-11-.

What are the key properties of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 564.73 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 6316854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).