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

C29H32N4O4S2 — CID 6317478

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 6317478) 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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317478
• 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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H32N4O4S2/c1-4-5-10-32-26(31-11-8-18(2)9-12-31)21(19(3)22(15-30)27(32)34)14-25-28(35)33(29(38)39-25)16-20-6-7-23-24(13-20)37-17-36-23/h6-7,13-14,18H,4-5,8-12,16-17H2,1-3H3/b25-14-
• InChIKey: YKHZGSQKOUZXTJ-QFEZKATASA-N
• XLogP: 5.19
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.19
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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 6317478) is 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCC(C)CC2)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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?

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

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

5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 564.73 g/mol, XLogP of 5.19, 7 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]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).