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

C29H34N4O2S2 — CID 6317719

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

1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 6317719) has the molecular formula C29H34N4O2S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 6317719
• Molecular Formula: C29H34N4O2S2
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCC(C)C2)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H34N4O2S2/c1-4-5-15-32-26(31-14-9-10-20(2)19-31)23(21(3)24(18-30)27(32)34)17-25-28(35)33(29(36)37-25)16-13-22-11-7-6-8-12-22/h6-8,11-12,17,20H,4-5,9-10,13-16,19H2,1-3H3/b25-17-
• InChIKey: ZNRZJJSZJRSOBO-UQQQWYQISA-N
• XLogP: 5.51
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 6317719) is 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCCC(C)C2)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The InChIKey is ZNRZJJSZJRSOBO-UQQQWYQISA-N. The full InChI is InChI=1S/C29H34N4O2S2/c1-4-5-15-32-26(31-14-9-10-20(2)19-31)23(21(3)24(18-30)27(32)34)17-25-28(35)33(29(36)37-25)16-13-22-11-7-6-8-12-22/h6-8,11-12,17,20H,4-5,9-10,13-16,19H2,1-3H3/b25-17-.

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

1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 534.75 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6317719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).