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

C23H31N5O2S2 — CID 6317547

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

1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 6317547) has the molecular formula C23H31N5O2S2 and a molecular weight of 473.67 g/mol. Its IUPAC name is 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 6317547
• Molecular Formula: C23H31N5O2S2
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C23H31N5O2S2/c1-5-7-9-27-20(26-12-10-25(4)11-13-26)17(16(3)18(15-24)21(27)29)14-19-22(30)28(8-6-2)23(31)32-19/h14H,5-13H2,1-4H3/b19-14-
• InChIKey: UAVFIIYCRYRQDF-RGEXLXHISA-N
• XLogP: 3.19
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 6317547) is 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(CCC)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is UAVFIIYCRYRQDF-RGEXLXHISA-N. The full InChI is InChI=1S/C23H31N5O2S2/c1-5-7-9-27-20(26-12-10-25(4)11-13-26)17(16(3)18(15-24)21(27)29)14-19-22(30)28(8-6-2)23(31)32-19/h14H,5-13H2,1-4H3/b19-14-.

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

1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 473.67 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6317547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).